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cis-4-Decen-1-ol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: cis-4-Decen-1-ol
IUPAC Name: (Z)-dec-4-en-1-ol
Molecular Formula: C7H12O2
SMILES: CCCCCC=CCCCO
Inchi: 1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,11H,2-5,8-10H2,1H3/b7-6-
Inchi Key: VUNFOJWKJSYIDH-SREVYHEPSA-N
Cas No: 57074-37-0

Functional Group

Alcohols
Alkene

Drug Likeness

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

Cross References

PubChem: 5362798
Zinc: ZINC12358858
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.17
Mass (g/mol) 156.151
Molar Refractivity 36.57
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 234.00 to 236.00
Vapor Pressure (mmHg@25.00 °C) 0.00474
Vapor Density (Air =1) >1
Fraction Csp3 0.57
LogP 2.895
iLOGP 1.95
XLOGP3 1.53
WLOGP 1.52
MLOGP 1.52
ESOL Log S -1.33
ESOL Solubility (mg/ml) 5.93
ESOL Solubility (mol/l) 0.046
ESOL Class: esol_class Very soluble
Ali Log S -1.69
Ali Solubility (mg/ml) 2.61
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.20
Silicos-IT Solubility (mg/ml) 8.01
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.00
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.745
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.33
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