Compound ID	CDAMM02088
Common name	2-Benzoxazolol
IUPAC name	3H-1,3-benzoxazol-2-one
Molecular formula	C₇H₅NO₂

Experimental data

Retention time	5.99
Adduct	[M+H]+
Actual mz	136.039
Theoretical mz	136.039
Error	2.76
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.0087

Identifiers and class information

Inchi key	ASSKVPFEZFQQNQ-UHFFFAOYSA-N
Smiles	O=C1OC=2C=CC=CC2N1
Superclass	Organoheterocyclic compounds
Class	Benzoxazoles

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0032931
KNApSAcK ID
FooDB ID	FDB010916
DrugBank ID
ChEBI ID
Pubchem Compound ID	6043
PlantCyc ID
UNPD ID	UNPD32122
Coconut ID	CNP0175268
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	0
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	135.122
Computed dipole moment(dipole)	6.2
Total solvent accessible surface area (SASA)	297.765
Hydrophobic component of SASA (FOSA)	0
Hydrophilic component of SASA (FISA)	106.548
Pie component of the SASA (PISA)	191.217
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	452.149
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.0850151
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.010075
Globularity descriptor (glob)	0.956779
Predicted polarizability in cubic angstroms (QPpolrz)	13.767
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.085
Predicted octanol/gas partition coefficient (QPlogPoct)	8.383
Predicted water/gas partition coefficient (QPlogPw)	6.881
Predicted octanol/water partition coefficient (QPlogPo/w)	1.034
Predicted aqueous solubility (QPlogS)	-1.993
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.429
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.143
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	967.172
Predicted brain/blood partition coefficient (QPlogBB)	-0.212
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	477.179
Predicted skin permeability, log Kp (QPlogKp)	-2.81
PM3 calculated ionization potential (IP(ev))	9.125
PM3 calculated electron affinity (EA(eV))	0.315
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.62
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	86.437
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)	57.127
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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
P29474	NOS3	Nitric-oxide synthase, endothelial	T06046	SwissTargetPrediction
O15229	KMO	Kynurenine 3-monooxygenase	T50973	SEA
Q16584	MAP3K11	Mitogen-activated protein kinase kinase kinase 11	T12126	SEA
Q16549	PCSK7	Subtilisin/kexin type 7	T33211	SEA
Q03405	PLAUR	Urokinase plasminogen activator surface receptor	T74363	SEA
P51684	CCR6	C-C chemokine receptor type 6	T63165	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T06046	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P29474	NOS3
T74363	DI0286	Myeloproliferative neoplasm	[ICD-11: 2A20]	Q03405	PLAUR
T74363	DI0404	Thrombocytosis	[ICD-11: 3B63]	Q03405	PLAUR
T63165	DI0207	Indeterminate colitis	[ICD-11: DD72]	P51684	CCR6