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Phenindione

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Phenindione
IUPAC Name: 2-phenylindene-1,3-dione
Molecular Formula: C15H10O2
SMILES: C1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O
Inchi: 1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H
Inchi Key: NFBAXHOPROOJAW-UHFFFAOYSA-N
Cas No: 83-12-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 4760
Zinc: ZINC100004862
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 222.24
Mass (g/mol) 222.068
Molar Refractivity 64.40
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 3
TPSA 34.14
Hetero Atoms 2
Heavy Atoms 17
Aromatic Heavy Atoms 12
Melting Point (°C) 150
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.07
LogP 2.849
iLOGP 1.81
XLOGP3 2.90
WLOGP 2.85
MLOGP 2.12
ESOL Log S -3.50
ESOL Solubility (mg/ml) 0.07
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.28
Ali Solubility (mg/ml) 0.12
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -5.30
Silicos-IT Solubility (mg/ml) 0
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) -5.60
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.866
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.882
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 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0