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4-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: 4-Hexen-1-OL
IUPAC Name: (E)-hex-4-en-1-ol
Molecular Formula: C6H10O
SMILES: CC=CCCCO
Inchi: 1S/C6H12O/c1-2-3-4-5-6-7/h2-3,7H,4-6H2,1H3/b3-2+
Inchi Key: VTIODUHBZHNXFP-NSCUHMNNSA-N
Cas No: 928-92-7

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 641248
Zinc: ZINC1601235
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 98.14
Mass (g/mol) 100.089
Molar Refractivity 31.17
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 159.00 to 160.00
Vapor Pressure (mmHg@25.00 °C) 0.929
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 1.335
iLOGP 1.78
XLOGP3 1.06
WLOGP 1.11
MLOGP 1.28
ESOL Log S -0.98
ESOL Solubility (mg/ml) 10.2
ESOL Solubility (mol/l) 0.104
ESOL Class: esol_class Very soluble
Ali Log S -1.08
Ali Solubility (mg/ml) 8.24
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw -0.19
Silicos-IT Solubility (mg/ml) 62.8
Silicos-IT Solubility (mol/l) 0.64
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.15
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.665
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.928
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