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Santalyl phenylacetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Santalyl phenylacetate
IUPAC Name: [(E)-2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-enyl] 2-phenylacetate
Molecular Formula: C23H30O2
SMILES: CC(=CCCC1(C2CCC(C2)C1=C)C)COC(=O)CC3=CC=CC=C3
Inchi: 1S/C23H30O2/c1-17(16-25-22(24)14-19-9-5-4-6-10-19)8-7-13-23(3)18(2)20-11-12-21(23)15-20/h4-6,8-10,20-21H,2,7,11-16H2,1,3H3/b17-8+
Inchi Key: FIZFZQIBGCHOJY-CAOOACKPSA-N
Cas No: 1323-75-7

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 121596001
Zinc: ZINC14690717 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 338.48
Mass (g/mol) 338.225
Molar Refractivity 104.17
Net Charge
HBD
HBA 2
Rt Bonds 8
Rings 3
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 25
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 440.00 to 441.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.52
LogP 5.491
iLOGP 3.80
XLOGP3 6.20
WLOGP 5.49
MLOGP 4.94
ESOL Log S -5.49
ESOL Solubility (mg/ml) 0.001
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.54
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -6.39
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.96
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.992
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 2.083
Carcinogenicity (Binary) 0
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 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0