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alpha-Santalyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: alpha-Santalyl acetate
IUPAC Name: [(Z)-5-[(1S,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-enyl] acetate
Molecular Formula: C17H26O2
SMILES: CC(=CCCC1(C2CC3C1(C3C2)C)C)COC(=O)C
Inchi: 1S/C17H26O2/c1-11(10-19-12(2)18)6-5-7-16(3)13-8-14-15(9-13)17(14,16)4/h6,13-15H,5,7-10H2,1-4H3/b11-6-/t13?,14-,15+,16-,17?/m1/s1
Inchi Key: IXRPKRWXUJOOBZ-AVMVYAPKSA-N
Cas No: 41414-75-9

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: 6445771
Zinc: ZINC3598530
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 262.39
Mass (g/mol) 262.193
Molar Refractivity 77.78
Net Charge
HBD
HBA 2
Rt Bonds 6
Rings 4
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 19
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 323.00 to 325.00
Vapor Pressure (mmHg@25.00 °C) 0.000233
Vapor Density (Air =1)
Fraction Csp3 0.82
LogP 3.958
iLOGP 3.35
XLOGP3 4.53
WLOGP 3.96
MLOGP 3.94
ESOL Log S -3.92
ESOL Solubility (mg/ml) 0.031
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.80
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.64
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) -4.68
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.198
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.059
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 0
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0