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3,5-Diisobutyl-1,2,4-trithiolane

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3,5-Diisobutyl-1,2,4-trithiolane
IUPAC Name: 3,5-bis(2-methylpropyl)-1,2,4-trithiolane
Molecular Formula: C10H16O2
SMILES: CC(C)CC1SC(SS1)CC(C)C
Inchi: 1S/C10H20S3/c1-7(2)5-9-11-10(13-12-9)6-8(3)4/h7-10H,5-6H2,1-4H3
Inchi Key: KDWIVNVANGCLCA-UHFFFAOYSA-N
Cas No: 92900-67-9

Functional Group

S-compounds

Drug Likeness

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

Cross References

PubChem: 21773712
Zinc: ZINC13437634
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 168.23
Mass (g/mol) 236.073
Molar Refractivity 48.88
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings 1
TPSA 26.30
Hetero Atoms 3
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 156.00 
Boiling Point (°C@760.00mm Hg) 295
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.70
LogP 4.859
iLOGP 2.40
XLOGP3 2.42
WLOGP 2.44
MLOGP 2.08
ESOL Log S -2.14
ESOL Solubility (mg/ml) 1.21
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.61
Ali Solubility (mg/ml) 0.41
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.32
Silicos-IT Solubility (mg/ml) 0.81
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) -5.61
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.654
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.599
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 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0