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Dimethyl sulfoxide

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Dimethyl sulfoxide
IUPAC Name: methylsulfinylmethane
Molecular Formula: C2H6OS
SMILES: CS(=O)C
Inchi: 1S/C2H6OS/c1-4(2)3/h1-2H3
Inchi Key: IAZDPXIOMUYVGZ-UHFFFAOYSA-N
Cas No: 67-68-5

Functional Group

S-compounds

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 679
Zinc: ZINC5224188 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 78.13
Mass (g/mol) 78.014
Molar Refractivity 20.01
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings
TPSA 36.28
Hetero Atoms 2
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) 17.00 to 19.00
Boiling Point (°C@760.00mm Hg) 189.00 to 190.00
Vapor Pressure (mmHg@25.00 °C) 0.61
Vapor Density (Air =1) 2.7
Fraction Csp3 1.00
LogP -0.005
iLOGP 1.03
XLOGP3 -0.61
WLOGP 0.86
MLOGP -0.37
ESOL Log S 0.06
ESOL Solubility (mg/ml) 89.7
ESOL Solubility (mol/l) 1.15
ESOL Class: esol_class Highly soluble
Ali Log S 0.32
Ali Solubility (mg/ml) 163
Ali Solubility (mol/l) 2.09
Ali Class Highly soluble
Silicos-IT LogSw -0.55
Silicos-IT Solubility (mg/ml) 22.1
Silicos-IT Solubility (mol/l) 0.28
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -7.21
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding -0.385
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.617
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