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Nona-2,6-dien-1-ol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Nona-2,6-dien-1-ol
IUPAC Name: nona-2,6-dien-1-ol
Molecular Formula: C5H6OS
SMILES: CCC=CCCC=CCO
Inchi: 1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3
Inchi Key: AMXYRHBJZOVHOL-UHFFFAOYSA-N
Cas No: 7786-44-9

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 34134
Zinc: ZINC12405129
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 114.17
Mass (g/mol) 140.12
Molar Refractivity 30.93
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings
TPSA 51.94
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 196
Vapor Pressure (mmHg@25.00 °C) 0.054
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 2.281
iLOGP 1.81
XLOGP3 1.54
WLOGP 1.88
MLOGP 0.73
ESOL Log S -2.05
ESOL Solubility (mg/ml) 1.03
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -2.24
Ali Solubility (mg/ml) 0.66
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.05
Silicos-IT Solubility (mg/ml) 1.02
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.90
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.442
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.657
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