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Propyzamide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Propyzamide
IUPAC Name: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide
Molecular Formula: C12H11Cl2NO
SMILES: CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl
Inchi: 1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)
Inchi Key: PHNUZKMIPFFYSO-UHFFFAOYSA-N
Cas No: 23950-58-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 32154
Zinc: ZINC2014897
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 256.13
Mass (g/mol) 255.022
Molar Refractivity 66.89
Net Charge
HBD 1
HBA 1
Rt Bonds 3
Rings 1
TPSA 29.10
Hetero Atoms 4
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) 155
Boiling Point (°C@760.00mm Hg) 340.90 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 3.135
iLOGP 2.73
XLOGP3 3.43
WLOGP 3.21
MLOGP 3.71
ESOL Log S -3.67
ESOL Solubility (mg/ml) 0.055
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.72
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.54
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.43
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.145
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.153
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
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