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Propanil

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Propanil
IUPAC Name: N-(3,4-dichlorophenyl)propanamide
Molecular Formula: C9H9Cl2NO
SMILES: CCC(=O)NC1=CC(=C(C=C1)Cl)Cl
Inchi: 1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)
Inchi Key: LFULEKSKNZEWOE-UHFFFAOYSA-N
Cas No: 709-98-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 4933
Zinc: ZINC362579
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 218.08
Mass (g/mol) 217.006
Molar Refractivity 55.58
Net Charge
HBD 1
HBA 1
Rt Bonds 3
Rings 1
TPSA 29.10
Hetero Atoms 4
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C) 92
Boiling Point (°C@760.00mm Hg) 369.91
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 3.342
iLOGP 2.21
XLOGP3 3.07
WLOGP 3.15
MLOGP 2.97
ESOL Log S -3.27
ESOL Solubility (mg/ml) 0.117
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.35
Ali Solubility (mg/ml) 0.1
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.43
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) -5.45
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.765
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.06
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0