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4-Pentenophenone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4-Pentenophenone
IUPAC Name: 1-phenylpent-4-en-1-one
Molecular Formula: C11H12O
SMILES: C=CCCC(=O)C1=CC=CC=C1
Inchi: 1S/C11H12O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h2,4-8H,1,3,9H2
Inchi Key: KYGSYTRHCDNSGS-UHFFFAOYSA-N
Cas No: 3240-29-7

Functional Group

Alkene
Ketones

Drug Likeness

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

Cross References

PubChem: 101362
Zinc: ZINC1600453
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 160.21
Mass (g/mol) 160.089
Molar Refractivity 50.58
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 249.00 to 250.00
Vapor Pressure (mmHg@25.00 °C) 0.023
Vapor Density (Air =1)
Fraction Csp3 0.18
LogP 2.836
iLOGP 2.23
XLOGP3 2.65
WLOGP 2.84
MLOGP 2.61
ESOL Log S -2.61
ESOL Solubility (mg/ml) 0.394
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.66
Ali Solubility (mg/ml) 0.35
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.59
Silicos-IT Solubility (mg/ml) 0.04
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) -5.40
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.915
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.711
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
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