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(Z)-1-Methoxyhex-3-ene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (Z)-1-Methoxyhex-3-ene
IUPAC Name: (Z)-1-methoxyhex-3-ene
Molecular Formula: C7H14O
SMILES: CCC=CCCOC
Inchi: 1S/C7H14O/c1-3-4-5-6-7-8-2/h4-5H,3,6-7H2,1-2H3/b5-4-
Inchi Key: KUPODEXLSGEWFR-PLNGDYQASA-N
Cas No: 70220-06-3

Functional Group

Alkene
Ethers

Drug Likeness

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

Cross References

PubChem: 5364230
Zinc: ZINC33840570
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 114.19
Mass (g/mol) 114.104
Molar Refractivity 36.37
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.71
LogP 1.989
iLOGP 2.47
XLOGP3 1.85
WLOGP 1.99
MLOGP 1.74
ESOL Log S -1.45
ESOL Solubility (mg/ml) 4.06
ESOL Solubility (mol/l) 0.036
ESOL Class: esol_class Very soluble
Ali Log S -1.66
Ali Solubility (mg/ml) 2.47
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.64
Silicos-IT Solubility (mg/ml) 2.6
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) -5.68
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.827
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.505
Carcinogenicity (Binary) 1
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