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4'-Chloroacetophenone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4'-Chloroacetophenone
IUPAC Name: 1-(4-chlorophenyl)ethanone
Molecular Formula: C8H7ClO
SMILES: CC(=O)C1=CC=C(C=C1)Cl
Inchi: 1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
Inchi Key: BUZYGTVTZYSBCU-UHFFFAOYSA-N
Cas No: 99-91-2

Functional Group

Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7467
Zinc: ZINC896324
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.59
Mass (g/mol) 154.019
Molar Refractivity 41.65
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 17.07
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 14.00 to 18.00
Boiling Point (°C@760.00mm Hg) 231.00 to 233.00
Vapor Pressure (mmHg@25.00 °C) 0.122
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 2.543
iLOGP 1.89
XLOGP3 2.32
WLOGP 2.54
MLOGP 2.37
ESOL Log S -2.64
ESOL Solubility (mg/ml) 0.356
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.32
Ali Solubility (mg/ml) 0.75
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.33
Silicos-IT Solubility (mg/ml) 0.07
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.60
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.871
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.88
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
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