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Methylthiouracil

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Methylthiouracil
IUPAC Name: 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
Molecular Formula: C5H6N2OS
SMILES: CC1=CC(=O)NC(=S)N1
Inchi: 1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
Inchi Key: HWGBHCRJGXAGEU-UHFFFAOYSA-N
Cas No: 56-04-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 667493
Zinc: ZINC5037820
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 206.31
Mass (g/mol) 142.02
Molar Refractivity 70.15
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 43.84
Hetero Atoms 4
Heavy Atoms 14
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.36
LogP 0.741
iLOGP 2.59
XLOGP3 1.56
WLOGP 1.62
MLOGP 2.14
ESOL Log S -2.23
ESOL Solubility (mg/ml) 1.2
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -2.09
Ali Solubility (mg/ml) 1.67
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.63
Silicos-IT Solubility (mg/ml) 0.49
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) -6.45
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.433
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.022
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 0
Hepatotoxicity 1
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