PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : CID 3033858
PCNDIDC0148
Pubchem CID : 3033858
Molecular formula: AsS2

Molecular weight : 139.060

Canonical SMILES : S=[As][S]

Synonymes :

Structure
3D structure 2D structure
3033858
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : AsS2
Molecular weight (g/mol) : 139.060
Num. heavy atoms : 3
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.440
Num. rotatable bonds : 0
Num. H-bond acceptors : 1
Num. H-bond donors : 0
Molar Refractivity : 20.940
Plasma TPSA : 32.090

Lipophilicity

Log Po/w (iLOGP) : 1.890
Log Po/w (XLOGP3) : -0.090
Log Po/w (WLOGP) : -0.720
Log Po/w (MLOGP) : -2.690
Log Po/w (SILICOS-IT) : -1.040
Consensus Log Po/w : -0.530

Water Solubility

Log S (ESOL) : -3.330
Solubility : 2.71E-01 mg/ml; 4.69E-04 mol/l
Class : Soluble
Log S (Ali) : -4.270
Solubility : 3.13E-02 mg/ml; 5.42E-05 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -1.460
Solubility : 1.99E+01 mg/ml; 3.44E-02 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000
BBB permeant : 0.018
P-gp substrate : Yes
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.337

Druglikeness

Lipinski : 3
Ghose : 4
Veber : 1
Egan : 1
Muegge : 3
Bioavailability Score : 0.170

Phytochemical classification

Kingdom : Inorganic compounds
Superclass : Mixed metal/non-metal compounds
Class : Metalloid organides
Subclass : Metalloid sulfides
Parent Level 1 : Metalloid sulfides