Compound ID	CDAMM01419
Common name	Halfordinol
IUPAC name	4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenol
Molecular formula	C₁₄H₁₀N₂O₂

Experimental data

Retention time	8.47
Adduct	[M+Na]+
Actual mz	261.06
Theoretical mz	261.063
Error	12.33
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2401

Identifiers and class information

Inchi key	FUXBKWOAAPDDGE-UHFFFAOYSA-N
Smiles	OC1=CC=C(C=C1)C=2OC(=NC2)C3=CN=CC=C3
Superclass	Organoheterocyclic compounds
Class	Azoles

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID
KNApSAcK ID	C00002341
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:5604
Pubchem Compound ID	442858
PlantCyc ID
UNPD ID	UNPD17057
Coconut ID	CNP0162141
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	238.245
Computed dipole moment(dipole)	4.746
Total solvent accessible surface area (SASA)	481.805
Hydrophobic component of SASA (FOSA)	0
Hydrophilic component of SASA (FISA)	103.712
Pie component of the SASA (PISA)	378.093
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	791.457
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4.25
Free energy of solvation of dipole (dip^2/V)	0.0284651
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.008821
Globularity descriptor (glob)	0.85884
Predicted polarizability in cubic angstroms (QPpolrz)	28.489
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.092
Predicted octanol/gas partition coefficient (QPlogPoct)	13.511
Predicted water/gas partition coefficient (QPlogPw)	9.586
Predicted octanol/water partition coefficient (QPlogPo/w)	2.205
Predicted aqueous solubility (QPlogS)	-3.439
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.412
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.619
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1028.96
Predicted brain/blood partition coefficient (QPlogBB)	-0.434
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	510.212
Predicted skin permeability, log Kp (QPlogKp)	-2.003
PM3 calculated ionization potential (IP(ev))	8.756
PM3 calculated electron affinity (EA(eV))	0.966
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.066
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	93.774
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	55.117
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P11509	CYP2A6	Cytochrome P450 2A6	T06455	SEA
P15538	CYP11B1	Cytochrome P450 11B1	T84621	SEA
P19099	CYP11B2	Cytochrome P450 11B2	T59056	SEA
O00519	FAAH	Anandamide amidohydrolase	T11754	SEA
P11511	CYP19A1	Cytochrome P450 19A1	T13260	SEA
P55072	VCP	Transitional endoplasmic reticulum ATPase	T12646	SEA
P05093	CYP17A1	Cytochrome P450 17A1	T89041	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P49763	PGF	Placenta growth factor	T70792	SEA
O60760	HPGDS	Hematopoietic prostaglandin D synthase	T19433	SEA
P42224	STAT1	Signal transducer and activator of transcription 1-alpha/beta	T64205	SEA
P40337	VHL	Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C	T80423	SEA
Q9Y337	KLK5	Kallikrein 5	T11808	SEA
P30532	CHRNA5	Nicotinic acetylcholine receptor alpha4/beta2/alpha5	T00299	SEA
Q9P0G3	KLK14	Kallikrein-14	T39195	SEA
P20813	CYP2B6	Cytochrome P450 2B6	T11793	SEA
Q96HK3	CALM	Calmodulin	T39610	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T06455	DI0283	Mycosis fungoides	[ICD-11: 2B01]	P11509	CYP2A6
T06455	DI0351	Psoriasis	[ICD-11: EA90]	P11509	CYP2A6
T84621	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P15538	CYP11B1
T84621	DI0108	Cushing syndrome	[ICD-11: 5A70]	P15538	CYP11B1
T59056	DI0190	Hypertension	[ICD-11: BA00-BA04]	P19099	CYP11B2
T11754	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	O00519	FAAH
T13260	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P11511	CYP19A1
T13260	DI0108	Cushing syndrome	[ICD-11: 5A70]	P11511	CYP19A1
T12646	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P55072	VCP
T12646	DI0274	Multiple myeloma	[ICD-11: 2A83]	P55072	VCP
T12646	DI0284	Myelodysplastic syndrome	[ICD-11: 2A37]	P55072	VCP
T12646	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P55072	VCP
T89041	DI0346	Prostate cancer	[ICD-11: 2C82]	P05093	CYP17A1
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T70792	DI0095	Colorectal cancer	[ICD-11: 2B91]	P49763	PGF
T19433	DI0148	Flatworm infection	[ICD-11: 1F70-1F86]	O60760	HPGDS
T64205	DI0383	Skin and skin-structure infection	[ICD-11: 1F28-1G0Z]	P42224	STAT1
T39610	DI0068	Cardiac arrhythmia	[ICD-11: BC9Z]	Q96HK3	CALM
T39610	DI0243	Malaria	[ICD-11: 1F40-1F45]	Q96HK3	CALM
T39610	DI0370	Schizophrenia	[ICD-11: 6A20]	Q96HK3	CALM