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Thioguanine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Thioguanine
IUPAC Name: 2-amino-3,7-dihydropurine-6-thione
Molecular Formula: C5H5N5S
SMILES: C1=NC2=C(N1)C(=S)N=C(N2)N
Inchi: 1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
Inchi Key: WYWHKKSPHMUBEB-UHFFFAOYSA-N
Cas No: 154-42-7

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 2723601
Zinc: ZINC6382803
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 76.12
Mass (g/mol) 167.027
Molar Refractivity 20.13
Net Charge
HBD 2
HBA 0
Rt Bonds 0
Rings 2
TPSA 84.13
Hetero Atoms 6
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) >360
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 0.598
iLOGP 0.47
XLOGP3 -0.83
WLOGP -0.81
MLOGP -1.53
ESOL Log S 0.21
ESOL Solubility (mg/ml) 124
ESOL Solubility (mol/l) 1.63
ESOL Class: esol_class Highly soluble
Ali Log S -0.46
Ali Solubility (mg/ml) 26.6
Ali Solubility (mol/l) 0.35
Ali Class Very soluble
Silicos-IT LogSw 0.81
Silicos-IT Solubility (mg/ml) 497
Silicos-IT Solubility (mol/l) 6.53
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.35
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.237
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.531
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
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