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cis-4-Hepten-1-ol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: cis-4-Hepten-1-ol
IUPAC Name: (Z)-hept-4-en-1-ol
Molecular Formula: C7H14O
SMILES: CCC=CCCCO
Inchi: 1S/C7H14O/c1-2-3-4-5-6-7-8/h3-4,8H,2,5-7H2,1H3/b4-3-
Inchi Key: CUKAXHVLXKIPKF-ARJAWSKDSA-N
Cas No: 6191-71-5

Functional Group

Alcohols
Alkene

Drug Likeness

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

Cross References

PubChem: 5367536
Zinc: ZINC5224866
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 114.19
Mass (g/mol) 114.104
Molar Refractivity 36.45
Net Charge
HBD 1
HBA 1
Rt Bonds 4
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 78.00 @ 23.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.375
Vapor Density (Air =1) >1
Fraction Csp3 0.71
LogP 1.725
iLOGP 2.17
XLOGP3 1.67
WLOGP 1.73
MLOGP 1.74
ESOL Log S -1.34
ESOL Solubility (mg/ml) 5.27
ESOL Solubility (mol/l) 0.046
ESOL Class: esol_class Very soluble
Ali Log S -1.71
Ali Solubility (mg/ml) 2.23
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.34
Silicos-IT Solubility (mg/ml) 5.17
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.81
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.685
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.858
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