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1-Methylcyclohexene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 1-Methylcyclohexene
IUPAC Name: 1-methylcyclohexene
Molecular Formula: C7H12
SMILES: CC1=CCCCC1
Inchi: 1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
Inchi Key: CTMHWPIWNRWQEG-UHFFFAOYSA-N
Cas No: 591-49-1

Functional Group

Alkene

Drug Likeness

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

Cross References

PubChem: 11574
Zinc: ZINC57986567
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 96.17
Mass (g/mol) 96.094
Molar Refractivity 33.18
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -12.00  
Boiling Point (°C@760.00mm Hg) 110.3
Vapor Pressure (mmHg@25.00 °C) 30.6
Vapor Density (Air =1)
Fraction Csp3 0.71
LogP 2.507
iLOGP 2.21
XLOGP3 2.38
WLOGP 2.51
MLOGP 3.33
ESOL Log S -1.94
ESOL Solubility (mg/ml) 1.12
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -2.02
Ali Solubility (mg/ml) 0.92
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.60
Silicos-IT Solubility (mg/ml) 2.42
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.20
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.462
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.283
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Warning
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