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Cyclohexylpropyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium
Threshold: 13

General Information

Common Name: Cyclohexylpropyl acetate
IUPAC Name: 3-cyclohexylpropyl acetate
Molecular Formula: C11H20O2
SMILES: CC(=O)OCCCC1CCCCC1
Inchi: 1S/C11H20O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h11H,2-9H2,1H3
Inchi Key: BEIGMLFXAHJFME-UHFFFAOYSA-N
Cas No: 60416-24-2

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 108940
Zinc: ZINC31361592
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 184.28
Mass (g/mol) 84.146
Molar Refractivity 54.16
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 232.00 to 233.00
Vapor Pressure (mmHg@25.00 °C) 0.06
Vapor Density (Air =1)
Fraction Csp3 0.91
LogP 2.91
iLOGP 2.67
XLOGP3 3.57
WLOGP 2.91
MLOGP 2.48
ESOL Log S -2.90
ESOL Solubility (mg/ml) 0.231
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.81
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.61
Silicos-IT Solubility (mg/ml) 0.45
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) -4.89
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.68
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.623
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