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Mercaptopurine

Odors

No information available

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Mercaptopurine
IUPAC Name: 3,7-dihydropurine-6-thione
Molecular Formula: C5H4N4S
SMILES: C1=NC2=C(N1)C(=S)N=CN2
Inchi: 1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
Inchi Key: GLVAUDGFNGKCSF-UHFFFAOYSA-N
Cas No: 50-44-2

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 667490
Zinc: ZINC4658290
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 270.37
Mass (g/mol) 152.016
Molar Refractivity 83.98
Net Charge
HBD 2
HBA 2
Rt Bonds 5
Rings 2
TPSA 40.46
Hetero Atoms 5
Heavy Atoms 20
Aromatic Heavy Atoms 12
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 1.015
iLOGP 2.66
XLOGP3 5.17
WLOGP 4.79
MLOGP 3.94
ESOL Log S -4.89
ESOL Solubility (mg/ml) 0.004
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.77
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.45
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 1
Log Kp (cm/s) -4.28
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.283
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.251
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0