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(S)-Octinoxate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: (S)-Octinoxate
IUPAC Name: [(2S)-2-ethylhexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
Molecular Formula: C18H26O3
SMILES: CCCC[C@H](CC)COC(=O)/C=C/C1=CC=C(C=C1)OC
Inchi: 1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+/t15-/m0/s1
Inchi Key: YBGZDTIWKVFICR-VOMSXAGXSA-N
Cas No: 5466-77-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 11044481
Zinc: ZINC1633887
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 290.40
Mass (g/mol) 290.188
Molar Refractivity 87.57
Net Charge
HBD
HBA 3
Rt Bonds 10
Rings 1
TPSA 35.53
Hetero Atoms 3
Heavy Atoms 21
Aromatic Heavy Atoms 6
Melting Point (°C) -25
Boiling Point (°C@760.00mm Hg) 405.00 to 406.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 4.468
iLOGP 4.17
XLOGP3 5.30
WLOGP 4.36
MLOGP 3.68
ESOL Log S -4.53
ESOL Solubility (mg/ml) 0.009
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.80
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.14
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.31
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.879
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.995
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0