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Dimethylarsinate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Dimethylarsinate
IUPAC Name: dimethylarsinate
Molecular Formula: C2H6AsO2-
SMILES: C[As](=O)(C)[O-]
Inchi: 1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1
Inchi Key: OGGXGZAMXPVRFZ-UHFFFAOYSA-M
Cas No: 15132-04-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 167250
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.99
Mass (g/mol) 136.958
Molar Refractivity 18.85
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings
TPSA 40.13
Hetero Atoms
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP
iLOGP 0.00
XLOGP3 -0.07
WLOGP 0.55
MLOGP -1.30
ESOL Log S -0.65
ESOL Solubility (mg/ml) 31
ESOL Solubility (mol/l) 0.226
ESOL Class: esol_class Very soluble
Ali Log S -0.32
Ali Solubility (mg/ml) 65.4
Ali Solubility (mol/l) 0.48
Ali Class Very soluble
Silicos-IT LogSw -0.22
Silicos-IT Solubility (mg/ml) 82.5
Silicos-IT Solubility (mol/l) 0.6
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -7.19
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.302
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.419
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