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Diisopropyl trisulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Diisopropyl trisulfide
IUPAC Name: 2-(propan-2-yltrisulfanyl)propane
Molecular Formula: C6H14S3
SMILES: CC(C)SSSC(C)C
Inchi: 1S/C6H14S3/c1-5(2)7-9-8-6(3)4/h5-6H,1-4H3
Inchi Key: WUZSBMCRYUJOEU-UHFFFAOYSA-N
Cas No: 5943-34-0

Functional Group

Sulfides

Drug Likeness

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

Cross References

PubChem: 80046
Zinc: ZINC5442514
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 182.37
Mass (g/mol) 182.026
Molar Refractivity 53.73
Net Charge
HBD
HBA 0
Rt Bonds 4
Rings
TPSA 75.90
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 243.00 to 244.00
Vapor Pressure (mmHg@25.00 °C) 0.049
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 3.833
iLOGP 2.83
XLOGP3 2.95
WLOGP 3.83
MLOGP 2.60
ESOL Log S -2.57
ESOL Solubility (mg/ml) 0.496
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -4.21
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -1.86
Silicos-IT Solubility (mg/ml) 2.53
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.32
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.429
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.338
Carcinogenicity (Binary) 1
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