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Cyclohexyl formate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Cyclohexyl formate
IUPAC Name: cyclohexyl formate
Molecular Formula: C7H12O2
SMILES: C1CCC(CC1)OC=O
Inchi: 1S/C7H12O2/c8-6-9-7-4-2-1-3-5-7/h6-7H,1-5H2
Inchi Key: VUXKVKAHWOVIDN-UHFFFAOYSA-N
Cas No: 4351-54-6

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 20358
Zinc: ZINC1718566
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.17
Mass (g/mol) 128.084
Molar Refractivity 35.32
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 162.00 to 163.00
Vapor Pressure (mmHg@25.00 °C) 1.785
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP 1.492
iLOGP 1.96
XLOGP3 1.94
WLOGP 1.49
MLOGP 1.23
ESOL Log S -1.72
ESOL Solubility (mg/ml) 2.42
ESOL Solubility (mol/l) 0.019
ESOL Class: esol_class Very soluble
Ali Log S -2.12
Ali Solubility (mg/ml) 0.98
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -0.97
Silicos-IT Solubility (mg/ml) 13.9
Silicos-IT Solubility (mol/l) 0.11
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.70
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.335
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.122
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