OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

2-Hexen-1-OL

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Hexen-1-OL
IUPAC Name: (E)-hex-2-en-1-ol
Molecular Formula: C14H25NO
SMILES: CCCC=CCO
Inchi: 1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+
Inchi Key: ZCHHRLHTBGRGOT-SNAWJCMRSA-N
Cas No: 928-95-0

Functional Group

Alcohols
Alkene

Drug Likeness

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

Cross References

PubChem: 5318042
Zinc: ZINC1726893
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 223.35
Mass (g/mol) 100.089
Molar Refractivity 71.47
Net Charge
HBD 1
HBA 1
Rt Bonds 9
Rings
TPSA 29.10
Hetero Atoms 1
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 158.00 to 160.00
Vapor Pressure (mmHg@25.00 °C) 0.873
Vapor Density (Air =1) 3.5
Fraction Csp3 0.64
LogP 1.335
iLOGP 3.61
XLOGP3 4.39
WLOGP 3.45
MLOGP 3.08
ESOL Log S -3.40
ESOL Solubility (mg/ml) 0.09
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.72
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.30
Silicos-IT Solubility (mg/ml) 0.11
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.55
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.417
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.632
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