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Arsenic trisulfide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Arsenic trisulfide
IUPAC Name: 2,4,5-trithia-1,3-diarsabicyclo[1.1.1]pentane
Molecular Formula: As2S3
SMILES: S1[As]2S[As]1S2
Inchi: 1S/As2S3/c3-1-4-2(3)5-1
Inchi Key: UKUVVAMSXXBMRX-UHFFFAOYSA-N
Cas No: 1303-33-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 71586773
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 246.04
Mass (g/mol) 245.759
Molar Refractivity 34.28
Net Charge
HBD 4
HBA 9
Rt Bonds 0
Rings
TPSA 75.90
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 1.71
XLOGP3 -2.25
WLOGP -2.63
MLOGP -2.70
ESOL Log S -0.24
ESOL Solubility (mg/ml) 192
ESOL Solubility (mol/l) 0.57
ESOL Class: esol_class Very soluble
Ali Log S 0.12
Ali Solubility (mg/ml) 438
Ali Solubility (mol/l) 1.3
Ali Class Highly soluble
Silicos-IT LogSw 1.82
Silicos-IT Solubility (mg/ml) 22500
Silicos-IT Solubility (mol/l) 66.8
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -9.95
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.09
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.9
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