OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

2-Mercaptopyrimidine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Mercaptopyrimidine
IUPAC Name: 1H-pyrimidine-2-thione
Molecular Formula: C9H7N
SMILES: C1=CNC(=S)N=C1
Inchi: 1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
Inchi Key: HBCQSNAFLVXVAY-UHFFFAOYSA-N
Cas No: 1450-85-7

Functional Group

N-Compounds
S-compounds

Drug Likeness

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

Cross References

PubChem: 1550489
Zinc: ZINC2008823
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 129.16
Mass (g/mol) 112.01
Molar Refractivity 41.09
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 23.79
Hetero Atoms 3
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 230.00 
Boiling Point (°C@760.00mm Hg) 191.00 to 192.00
Vapor Pressure (mmHg@25.00 °C) 0.082
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 1.139
iLOGP 1.82
XLOGP3 1.96
WLOGP 2.11
MLOGP 2.01
ESOL Log S -2.25
ESOL Solubility (mg/ml) 0.72
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -2.08
Ali Solubility (mg/ml) 1.06
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.53
Silicos-IT Solubility (mg/ml) 0.38
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.70
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.101
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.084
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
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