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Chlorophacinone

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Chlorophacinone
IUPAC Name: 2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione
Molecular Formula: C23H15ClO3
SMILES: C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O
Inchi: 1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H
Inchi Key: UDHXJZHVNHGCEC-UHFFFAOYSA-N
Cas No: 3691-35-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 19402
Zinc: ZINC100038032
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 374.82
Mass (g/mol) 374.071
Molar Refractivity 103.71
Net Charge
HBD
HBA 3
Rt Bonds 4
Rings 4
TPSA 51.21
Hetero Atoms 4
Heavy Atoms 27
Aromatic Heavy Atoms 18
Melting Point (°C) 140
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.09
LogP 4.736
iLOGP 2.51
XLOGP3 4.90
WLOGP 4.74
MLOGP 3.27
ESOL Log S -5.48
ESOL Solubility (mg/ml) 0.001
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.71
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -8.36
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.11
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.985
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 4.181
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0