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Ferric cacodylate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Ferric cacodylate
IUPAC Name: dimethylarsinate;iron(3+)
Molecular Formula: C6H18As3FeO6
SMILES: C[As](=O)(C)[O-].C[As](=O)(C)[O-].C[As](=O)(C)[O-].[Fe+3]
Inchi: 1S/3C2H7AsO2.Fe/c3*1-3(2,4)5;/h3*1-2H3,(H,4,5);/q;;;+3/p-3
Inchi Key: LZHICUSBBXKVSP-UHFFFAOYSA-K
Cas No: 5968-84-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 22273
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 466.81
Mass (g/mol) 466.81
Molar Refractivity 56.56
Net Charge
HBD
HBA 6
Rt Bonds 0
Rings
TPSA 120.39
Hetero Atoms
Heavy Atoms 16
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 -0.21
WLOGP 1.65
MLOGP -3.12
ESOL Log S -2.60
ESOL Solubility (mg/ml) 1.17
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -1.86
Ali Solubility (mg/ml) 6.42
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -0.22
Silicos-IT Solubility (mg/ml) 281
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) -9.30
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.715
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.293
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