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1,3-Diphenylacetone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 1,3-Diphenylacetone
IUPAC Name: 1,3-diphenylpropan-2-one
Molecular Formula: C15H14O
SMILES: C1=CC=C(C=C1)CC(=O)CC2=CC=CC=C2
Inchi: 1S/C15H14O/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2
Inchi Key: YFKBXYGUSOXJGS-UHFFFAOYSA-N
Cas No: 102-04-5

Functional Group

Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 7593
Zinc: ZINC1679978
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 210.27
Mass (g/mol) 210.104
Molar Refractivity 65.71
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings 2
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 16
Aromatic Heavy Atoms 12
Melting Point (°C) 32.00 to 37.00
Boiling Point (°C@760.00mm Hg) 330.00 to 331.00
Vapor Pressure (mmHg@25.00 °C) 0
Vapor Density (Air =1)
Fraction Csp3 0.13
LogP 3.041
iLOGP 2.40
XLOGP3 3.14
WLOGP 3.04
MLOGP 3.52
ESOL Log S -3.41
ESOL Solubility (mg/ml) 0.081
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.17
Ali Solubility (mg/ml) 0.14
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -5.68
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) -5.35
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.785
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.923
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
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