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Tolazamide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Tolazamide
IUPAC Name: 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea
Molecular Formula: C14H21N3O3S
SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2
Inchi: 1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)
Inchi Key: OUDSBRTVNLOZBN-UHFFFAOYSA-N
Cas No: 1156-19-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 5503
Zinc: ZINC57512
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 311.40
Mass (g/mol) 311.13
Molar Refractivity 84.23
Net Charge -1
HBD 2
HBA 4
Rt Bonds 5
Rings 2
TPSA 86.89
Hetero Atoms 7
Heavy Atoms 21
Aromatic Heavy Atoms 6
Melting Point (°C) 170-173
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 1.978
iLOGP 2.14
XLOGP3 2.69
WLOGP 2.47
MLOGP 1.76
ESOL Log S -3.35
ESOL Solubility (mg/ml) 0.14
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.17
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.75
Silicos-IT Solubility (mg/ml) 0.06
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.29
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.917
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.125
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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