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Diisopentyl thiomalate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Diisopentyl thiomalate
IUPAC Name: bis(3-methylbutyl) 2-sulfanylbutanedioate
Molecular Formula: C14H26O4S
SMILES: CC(C)CCOC(=O)CC(C(=O)OCCC(C)C)S
Inchi: 1S/C14H26O4S/c1-10(2)5-7-17-13(15)9-12(19)14(16)18-8-6-11(3)4/h10-12,19H,5-9H2,1-4H3
Inchi Key: HHNLQBYPOOATIP-UHFFFAOYSA-N
Cas No: 68084-03-7

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 106530
Zinc: ZINC4262047
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 290.42
Mass (g/mol) 290.155
Molar Refractivity 79.91
Net Charge
HBD
HBA 4
Rt Bonds 11
Rings
TPSA 91.40
Hetero Atoms 5
Heavy Atoms 19
Aromatic Heavy Atoms 0
Melting Point (°C) 50.00 
Boiling Point (°C@760.00mm Hg) 425.00 
Vapor Pressure (mmHg@25.00 °C) 425
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP 2.854
iLOGP 3.35
XLOGP3 3.67
WLOGP 2.85
MLOGP 2.66
ESOL Log S -3.23
ESOL Solubility (mg/ml) 0.172
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -5.28
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.08
Silicos-IT Solubility (mg/ml) 0.24
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.47
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.889
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.073
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
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 0
OCT2 inhibitor 0