Compound ID	CDAMM00092
Common name	N6-[3-(propan-2-yloxy)propyl]-9H-purine-2,6-diamine
IUPAC name	6-N-(3-propan-2-yloxypropyl)-7H-purine-2,6-diamine
Molecular formula	C₁₁H₁₈N₆O

Experimental data

Retention time	44.2
Adduct	[M+H]+
Actual mz	251.162
Theoretical mz	251.161
Error	2.46
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.3459

Identifiers and class information

Inchi key	NXFBEILCNHEDSO-UHFFFAOYSA-N
Smiles	CC(C)OCCCNC1=NC(=NC2=C1NC=N2)N
Superclass	Organoheterocyclic compounds
Class	Imidazopyrimidines

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	39378384
PlantCyc ID
UNPD ID
Coconut ID	CNP0295451
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)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	250.303
Computed dipole moment(dipole)	8.188
Total solvent accessible surface area (SASA)	532.721
Hydrophobic component of SASA (FOSA)	279.942
Hydrophilic component of SASA (FISA)	163.204
Pie component of the SASA (PISA)	89.575
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	884.406
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	6.2
Free energy of solvation of dipole (dip^2/V)	0.0758036
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0232767
Globularity descriptor (glob)	0.836436
Predicted polarizability in cubic angstroms (QPpolrz)	25.601
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.002
Predicted octanol/gas partition coefficient (QPlogPoct)	18.138
Predicted water/gas partition coefficient (QPlogPw)	13.142
Predicted octanol/water partition coefficient (QPlogPo/w)	0.854
Predicted aqueous solubility (QPlogS)	-2.647
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.444
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.606
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	280.694
Predicted brain/blood partition coefficient (QPlogBB)	-1.414
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	125.301
Predicted skin permeability, log Kp (QPlogKp)	-3.54
PM3 calculated ionization potential (IP(ev))	7.963
PM3 calculated electron affinity (EA(eV))	0.147
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.5
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	75.764
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)	96.891
Number of nitrogen and oxygen atoms (#NandO)	7
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
Q9Y2T3	GDA	Guanine deaminase	T92460	SEA
P16455	MGMT	6-O-methylguanine-DNA methyltransferase	T24587	SEA
Q9NR97	TLR8	Toll-like receptor 8	T48703	SEA
Q9NYK1	TLR7	Toll-like receptor (TLR7/TLR9)	T46482	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T24587	DI0369	Sarcoma	[ICD-11: 2A60-2C35]	P16455	MGMT
T48703	DI0133	Epidermal dysplasias	[ICD-11: EK90]	Q9NR97	TLR8
T48703	DI0179	Hepatitis virus infection	[ICD-11: 1E50-1E51]	Q9NR97	TLR8
T48703	DI0180	Herpes simplex infection	[ICD-11: 1F00]	Q9NR97	TLR8
T48703	DI0239	Lupus erythematosus	[ICD-11: 4A40]	Q9NR97	TLR8
T48703	DI0252	Melanoma	[ICD-11: 2C30]	Q9NR97	TLR8
T48703	DI0283	Mycosis fungoides	[ICD-11: 2B01]	Q9NR97	TLR8
T48703	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9NR97	TLR8
T48703	DI0393	Squamous cell carcinoma	[ICD-11: 2B60-2D01]	Q9NR97	TLR8
T48703	DI0432	Vasomotor/allergic rhinitis	[ICD-11: CA08]	Q9NR97	TLR8
T46482	DI0243	Malaria	[ICD-11: 1F40-1F45]	Q9NYK1	TLR7
T46482	DI0384	Skin disease	[ICD-11: EA00-EM0Z]	Q9NYK1	TLR7