Hydrosulfide (Predicted)

Basic Info

FADB-China IDP0393
Molecular NameHydrosulfide
Basis for prediction Sulphur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.0000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)None
2D StructureNo image
SMILES[SH-]
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9734
Human Intestinal AbsorptionHIA+0.9066
Caco-2 PermeabilityCaco2+0.7072
P-glycoprotein SubstrateNon-substrate0.8974
P-glycoprotein InhibitorNon-inhibitor0.9855
Non-inhibitor0.9901
Renal Organic Cation TransporterNon-inhibitor0.9276
Distribution
Subcellular localizationLysosome0.5679
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8443
CYP450 2D6 SubstrateNon-substrate0.8305
CYP450 3A4 SubstrateNon-substrate0.8202
CYP450 1A2 InhibitorNon-inhibitor0.8651
CYP450 2C9 InhibitorNon-inhibitor0.8794
CYP450 2D6 InhibitorNon-inhibitor0.9512
CYP450 2C19 InhibitorNon-inhibitor0.9238
CYP450 3A4 InhibitorNon-inhibitor0.9814
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8279
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9569
Non-inhibitor0.9708
AMES ToxicityNon AMES toxic0.9531
CarcinogensCarcinogens 0.6204
Fish ToxicityHigh FHMT0.6154
Tetrahymena Pyriformis ToxicityLow TPT0.6809
Honey Bee ToxicityHigh HBT0.8554
BiodegradationNot ready biodegradable0.5107
Acute Oral ToxicityIII0.5781
Carcinogenicity (Three-class)Non-required0.5215

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.8482LogS
Caco-2 Permeability1.6255LogPapp, cm/s
Rat Acute Toxicity2.2102LD50, mol/kg
Fish Toxicity1.5990pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2473pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link