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Nona-2,4-dien-1-ol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Nona-2,4-dien-1-ol
IUPAC Name: nona-2,4-dien-1-ol
Molecular Formula: C9H16O
SMILES: CCCCC=CC=CCO
Inchi: 1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-8,10H,2-4,9H2,1H3
Inchi Key: NCPWFIVLKCFWSP-UHFFFAOYSA-N
Cas No: 62488-56-6

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 112492
Zinc: ZINC2560465
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 140.22
Mass (g/mol) 140.12
Molar Refractivity 45.59
Net Charge
HBD 1
HBA 1
Rt Bonds 5
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 218.00 to 219.00
Vapor Pressure (mmHg@25.00 °C) 0.027
Vapor Density (Air =1)
Fraction Csp3 0.56
LogP 2.281
iLOGP 2.49
XLOGP3 2.58
WLOGP 2.28
MLOGP 2.28
ESOL Log S -2.00
ESOL Solubility (mg/ml) 1.39
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Soluble
Ali Log S -2.65
Ali Solubility (mg/ml) 0.31
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.46
Silicos-IT Solubility (mg/ml) 4.82
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.32
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.534
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.906
Carcinogenicity (Binary) 0
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