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2-Phenyl-2-pentenal

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Phenyl-2-pentenal
IUPAC Name: (E)-2-phenylpent-2-enal
Molecular Formula: C11H12O
SMILES: CCC=C(C=O)C1=CC=CC=C1
Inchi: 1S/C11H12O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h3-9H,2H2,1H3/b11-6-
Inchi Key: YPAJRUMMODCONM-WDZFZDKYSA-N
Cas No: 3491-63-2

Functional Group

Aldehydes
Alkene

Drug Likeness

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

Cross References

PubChem: 6450204
Zinc: ZINC2510135
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 160.21
Mass (g/mol) 160.089
Molar Refractivity 51.15
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 136.00 @ 30.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 0.18
LogP 2.679
iLOGP 2.20
XLOGP3 2.62
WLOGP 2.68
MLOGP 2.61
ESOL Log S -2.66
ESOL Solubility (mg/ml) 0.354
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.63
Ali Solubility (mg/ml) 0.38
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.22
Silicos-IT Solubility (mg/ml) 0.1
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) -5.42
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.733
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.516
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
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