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cis-3-Octen-1-ol

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

26221959

Harini K, Sowdhamini R. Computational Approaches for Decoding Select Odorant-Olfactory Receptor Interactions Using Mini-Virtual Screening. PLoS One. 2015 Jul 29;10(7):e0131077. doi: 10.1371/journal.pone.0131077.

General Information

Common Name: cis-3-Octen-1-ol
IUPAC Name: (Z)-oct-3-en-1-ol
Molecular Formula: C8H16O
SMILES: CCCCC=CCCO
Inchi: 1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3/b6-5-
Inchi Key: YDXQPTHHAPCTPP-WAYWQWQTSA-N
Cas No: 20125-84-2

Functional Group

Alcohols
Alkene

Drug Likeness

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

Cross References

PubChem: 5364519
Zinc: ZINC12358877
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.21
Mass (g/mol) 128.12
Molar Refractivity 41.26
Net Charge
HBD 1
HBA 1
Rt Bonds 5
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 174
Vapor Pressure (mmHg@25.00 °C) 0.16
Vapor Density (Air =1) >1
Fraction Csp3 0.75
LogP 2.115
iLOGP 2.42
XLOGP3 2.40
WLOGP 2.12
MLOGP 2.07
ESOL Log S -1.82
ESOL Solubility (mg/ml) 1.95
ESOL Solubility (mol/l) 0.015
ESOL Class: esol_class Very soluble
Ali Log S -2.47
Ali Solubility (mg/ml) 0.44
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.77
Silicos-IT Solubility (mg/ml) 2.2
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) -5.38
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.655
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.989
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