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trans-2-Nonen-1-ol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: trans-2-Nonen-1-ol
IUPAC Name: (E)-non-2-en-1-ol
Molecular Formula: C9H18
SMILES: CCCCCCC=CC
Inchi: 1S/C9H18/c1-3-5-7-9-8-6-4-2/h3,5H,4,6-9H2,1-2H3/b5-3+
Inchi Key: IICQZTQZQSBHBY-HWKANZROSA-N
Cas No: 31502-14-4

Functional Group

Alcohols
Alkene

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 5364941
Zinc: ZINC1850444
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 126.24
Mass (g/mol) 126.141
Molar Refractivity 44.90
Net Charge
HBD
HBA 0
Rt Bonds 5
Rings
TPSA 0.00
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 105.00 @ 12.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.037
Vapor Density (Air =1) >1
Fraction Csp3 0.78
LogP 2.505
iLOGP 3.02
XLOGP3 5.05
WLOGP 3.53
MLOGP 4.38
ESOL Log S -3.47
ESOL Solubility (mg/ml) 0.042
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.79
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.73
Silicos-IT Solubility (mg/ml) 0.24
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.48
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.946
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.47
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
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