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3-Hexen-1-ol, formate

Odors

Receptor Interaction

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

General Information

Common Name: 3-Hexen-1-ol, formate
IUPAC Name: [(E)-hex-3-enyl] formate
Molecular Formula: C7H12O2
SMILES: CCC=CCCOC=O
Inchi: 1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h3-4,7H,2,5-6H2,1H3/b4-3+
Inchi Key: XJHQVZQZUGLZLS-ONEGZZNKSA-N
Cas No: 2315-09--5

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: 6306732
Zinc: ZINC2010172
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.17
Mass (g/mol) 128.084
Molar Refractivity 36.96
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 155.00 to 156.00
Vapor Pressure (mmHg@25.00 °C) 2.567
Vapor Density (Air =1)
Fraction Csp3 0.57
LogP 1.516
iLOGP 2.17
XLOGP3 1.90
WLOGP 1.52
MLOGP 1.52
ESOL Log S -1.50
ESOL Solubility (mg/ml) 4.04
ESOL Solubility (mol/l) 0.032
ESOL Class: esol_class Very soluble
Ali Log S -2.08
Ali Solubility (mg/ml) 1.08
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.22
Silicos-IT Solubility (mg/ml) 7.71
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) -5.73
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.772
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.312
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