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Cyclohexyl benzoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Cyclohexyl benzoate
IUPAC Name: cyclohexyl benzoate
Molecular Formula: C13H16O2
SMILES: C1CCC(CC1)OC(=O)C2=CC=CC=C2
Inchi: 1S/C13H16O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2
Inchi Key: DQZKGSRJOUYVPL-UHFFFAOYSA-N
Cas No: 2412-73-9

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 75486
Zinc: ZINC1841253
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 204.26
Mass (g/mol) 204.115
Molar Refractivity 59.64
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 2
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 284.00 to 286.00
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 0.46
LogP 3.176
iLOGP 2.13
XLOGP3 3.58
WLOGP 3.18
MLOGP 3.01
ESOL Log S -3.46
ESOL Solubility (mg/ml) 0.071
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.82
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.53
Silicos-IT Solubility (mg/ml) 0.06
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.00
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.875
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.274
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