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Acetohexamide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Acetohexamide
IUPAC Name: 1-(4-acetylphenyl)sulfonyl-3-cyclohexylurea
Molecular Formula: C15H20N2O4S
SMILES: CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2
Inchi: 1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)
Inchi Key: VGZSUPCWNCWDAN-UHFFFAOYSA-N
Cas No: 968-81-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 1989
Zinc: ZINC18067894
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 324.40
Mass (g/mol) 324.114
Molar Refractivity 82.65
Net Charge -1
HBD 2
HBA 4
Rt Bonds 6
Rings 2
TPSA 100.72
Hetero Atoms 7
Heavy Atoms 22
Aromatic Heavy Atoms 6
Melting Point (°C) 188-190
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.47
LogP 2.414
iLOGP 2.04
XLOGP3 2.44
WLOGP 3.29
MLOGP 1.12
ESOL Log S -3.19
ESOL Solubility (mg/ml) 0.207
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.20
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.12
Silicos-IT Solubility (mg/ml) 0.02
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.55
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.004
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.156
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
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