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2-Benzylideneheptanal

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Benzylideneheptanal
IUPAC Name: (2Z)-2-benzylideneheptanal
Molecular Formula: C10H18O
SMILES: CCCCCC(=CC1=CC=CC=C1)C=O
Inchi: 1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11-
Inchi Key: HMKKIXGYKWDQSV-KAMYIIQDSA-N
Cas No: 122-40-7

Functional Group

Aldehydes

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 1712058
Zinc: ZINC1874357
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.25
Mass (g/mol) 202.136
Molar Refractivity 48.68
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) 80.00 
Boiling Point (°C@760.00mm Hg) 287.00 to 290.00
Vapor Pressure (mmHg@25.00 °C) 0.002
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 3.849
iLOGP 2.79
XLOGP3 2.89
WLOGP 2.77
MLOGP 2.30
ESOL Log S -2.55
ESOL Solubility (mg/ml) 0.434
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.74
Ali Solubility (mg/ml) 0.28
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.78
Silicos-IT Solubility (mg/ml) 2.54
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.19
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.881
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.925
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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