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Bornyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium
Threshold: http://www.thegoodscentscompany.com/data/rw1040311.html

General Information

Common Name: Bornyl acetate
IUPAC Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
Molecular Formula: C12H20O2
SMILES: CC(=O)OC1CC2CCC1(C2(C)C)C
Inchi: 1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3
Inchi Key: KGEKLUUHTZCSIP-UHFFFAOYSA-N
Cas No: 125-12-2

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: 6448
Zinc: ZINC388662
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 196.29
Mass (g/mol) 196.146
Molar Refractivity 56.33
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 2
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 227.00 to 228.00
Vapor Pressure (mmHg@25.00 °C) 0.025
Vapor Density (Air =1) 6.8
Fraction Csp3 0.92
LogP 2.764
iLOGP 2.50
XLOGP3 4.30
WLOGP 2.76
MLOGP 2.76
ESOL Log S -3.63
ESOL Solubility (mg/ml) 0.046
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.57
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.58
Silicos-IT Solubility (mg/ml) 0.52
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) -4.44
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.887
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.17
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