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1,5-Undecadien-4-ol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 1,5-Undecadien-4-ol
IUPAC Name: undeca-1,5-dien-4-ol
Molecular Formula: C8H12O3
SMILES: CCCCCC=CC(CC=C)O
Inchi: 1S/C11H20O/c1-3-5-6-7-8-10-11(12)9-4-2/h4,8,10-12H,2-3,5-7,9H2,1H3
Inchi Key: XPHXCGYGEZUXRT-UHFFFAOYSA-N
Cas No: 64677-46-9

Functional Group

Alcohols
Alkene

Drug Likeness

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

Cross References

PubChem: 3017534
Zinc: ZINC44709873
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 156.18
Mass (g/mol) 168.151
Molar Refractivity 40.35
Net Charge
HBD
HBA 3
Rt Bonds 2
Rings
TPSA 35.53
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 246.00 to 247.00
Vapor Pressure (mmHg@25.00 °C) 0.004
Vapor Density (Air =1)
Fraction Csp3 0.62
LogP 3.06
iLOGP 2.28
XLOGP3 1.38
WLOGP 1.24
MLOGP -0.23
ESOL Log S -1.55
ESOL Solubility (mg/ml) 4.45
ESOL Solubility (mol/l) 0.029
ESOL Class: esol_class Very soluble
Ali Log S -1.73
Ali Solubility (mg/ml) 2.91
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.65
Silicos-IT Solubility (mg/ml) 3.49
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) -6.27
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.483
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.634
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