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Cacodylic acid

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Cacodylic acid
IUPAC Name: dimethylarsinic acid
Molecular Formula: C2H7AsO2
SMILES: C[As](=O)(C)O
Inchi: 1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)
Inchi Key: OGGXGZAMXPVRFZ-UHFFFAOYSA-N
Cas No: 75-60-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 2513
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 138.00
Mass (g/mol) 137.966
Molar Refractivity 20.39
Net Charge
HBD 1
HBA 2
Rt Bonds 0
Rings
TPSA 37.30
Hetero Atoms
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) 195
Boiling Point (°C@760.00mm Hg) >200
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP
iLOGP 0.00
XLOGP3 -0.07
WLOGP 0.11
MLOGP -1.30
ESOL Log S -0.65
ESOL Solubility (mg/ml) 30.8
ESOL Solubility (mol/l) 0.223
ESOL Class: esol_class Very soluble
Ali Log S -0.26
Ali Solubility (mg/ml) 75.5
Ali Solubility (mol/l) 0.55
Ali Class Very soluble
Silicos-IT LogSw -0.22
Silicos-IT Solubility (mg/ml) 83.2
Silicos-IT Solubility (mol/l) 0.6
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.19
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.589
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.667
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