Sulfanyl (Predicted)

Basic Info

FADB-China IDP0336
Molecular NameSulfanyl
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+0.9758
Human Intestinal AbsorptionHIA+0.9913
Caco-2 PermeabilityCaco2+0.7372
P-glycoprotein SubstrateNon-substrate0.8956
P-glycoprotein InhibitorNon-inhibitor0.9765
Non-inhibitor0.9903
Renal Organic Cation TransporterNon-inhibitor0.9215
Distribution
Subcellular localizationLysosome0.5942
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8443
CYP450 2D6 SubstrateNon-substrate0.8344
CYP450 3A4 SubstrateNon-substrate0.8266
CYP450 1A2 InhibitorNon-inhibitor0.8598
CYP450 2C9 InhibitorNon-inhibitor0.8992
CYP450 2D6 InhibitorNon-inhibitor0.9686
CYP450 2C19 InhibitorNon-inhibitor0.9331
CYP450 3A4 InhibitorNon-inhibitor0.9853
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7956
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9638
Non-inhibitor0.9738
AMES ToxicityNon AMES toxic0.9470
CarcinogensCarcinogens 0.6471
Fish ToxicityHigh FHMT0.6004
Tetrahymena Pyriformis ToxicityLow TPT0.5333
Honey Bee ToxicityHigh HBT0.8726
BiodegradationNot ready biodegradable0.7810
Acute Oral ToxicityIII0.5765
Carcinogenicity (Three-class)Non-required0.5045

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.7560LogS
Caco-2 Permeability1.6822LogPapp, cm/s
Rat Acute Toxicity2.1523LD50, mol/kg
Fish Toxicity1.5979pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1288pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link