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Isobornyl phenylacetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Isobornyl phenylacetate
IUPAC Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-phenylacetate
Molecular Formula: C12H22O2
SMILES: CC1(C2CCC1(C(C2)OC(=O)CC3=CC=CC=C3)C)C
Inchi: 1S/C18H24O2/c1-17(2)14-9-10-18(17,3)15(12-14)20-16(19)11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3
Inchi Key: OVTUPLGIFCUERT-UHFFFAOYSA-N
Cas No: 94022-06-7

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: 3656473
Zinc: ZINC1686302
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 198.30
Mass (g/mol) 272.178
Molar Refractivity 58.97
Net Charge
HBD
HBA 2
Rt Bonds 6
Rings 3
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C) 158.00 to 160.00
Boiling Point (°C@760.00mm Hg) 431.00 to 433.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.92
LogP 3.987
iLOGP 3.19
XLOGP3 4.04
WLOGP 3.30
MLOGP 2.76
ESOL Log S -3.22
ESOL Solubility (mg/ml) 0.12
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.30
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.02
Silicos-IT Solubility (mg/ml) 0.19
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) -4.64
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.066
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.908
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0