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Isobutyl stearate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Isobutyl stearate
IUPAC Name: 2-methylpropyl octadecanoate
Molecular Formula: C22H44O2
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(C)C
Inchi: 1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h21H,4-20H2,1-3H3
Inchi Key: ORFWYUFLWUWSFM-UHFFFAOYSA-N
Cas No: 646-13-9

Functional Group

Acid
Esters

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 1
Veber Violations 1
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 12588
Zinc: ZINC95876441
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 340.58
Mass (g/mol) 340.334
Molar Refractivity 109.15
Net Charge
HBD
HBA 2
Rt Bonds 19
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 24
Aromatic Heavy Atoms 0
Melting Point (°C) 28.9
Boiling Point (°C@760.00mm Hg) 200.00 @ 4.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.00002
Vapor Density (Air =1)
Fraction Csp3 0.95
LogP 7.447
iLOGP 5.62
XLOGP3 9.92
WLOGP 7.45
MLOGP 5.58
ESOL Log S -6.95
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -10.40
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Insoluble
Silicos-IT LogSw -7.63
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -1.33
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.121
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.349
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 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0