2-Thiouracil

Odors

No information available

Receptor Interaction

No receptors available

General Information

Common Name: 2-Thiouracil
IUPAC Name: 2-sulfanylidene-1H-pyrimidin-4-one
Molecular Formula: C4H4N2OS
SMILES: C1=CNC(=S)NC1=O
Inchi: 1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
Inchi Key: ZEMGGZBWXRYJHK-UHFFFAOYSA-N
Cas No: 141-90-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 1269845
Zinc: ZINC5127810
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 167.19
Mass (g/mol) 128.004
Molar Refractivity 43.48
Net Charge
HBD 3
HBA 2
Rt Bonds 0
Rings 1
TPSA 115.47
Hetero Atoms 4
Heavy Atoms 11
Aromatic Heavy Atoms 9
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 0.432
iLOGP 0.14
XLOGP3 -0.07
WLOGP 0.61
MLOGP -1.31
ESOL Log S -1.44
ESOL Solubility (mg/ml) 6.1
ESOL Solubility (mol/l) 0.037
ESOL Class: esol_class Very soluble
Ali Log S -1.90
Ali Solubility (mg/ml) 2.09
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -1.91
Silicos-IT Solubility (mg/ml) 2.06
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.37
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.338
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.144
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
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