Sulfuric acid, compd. with graphite (1:?) (Predicted)

Basic Info

FADB-China IDP0917
Molecular NameSulfuric acid, compd. with graphite (1:?)
Basis for prediction Ferrous sulfate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4167
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.7143
2D StructureNo image
SMILESC.O=S(=O)(O)O
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+0.9336
Human Intestinal AbsorptionHIA+0.6352
Caco-2 PermeabilityCaco2-0.6851
P-glycoprotein SubstrateNon-substrate0.8374
P-glycoprotein InhibitorNon-inhibitor0.9305
Non-inhibitor0.9923
Renal Organic Cation TransporterNon-inhibitor0.9555
Distribution
Subcellular localizationMitochondria0.5541
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7771
CYP450 2D6 SubstrateNon-substrate0.8318
CYP450 3A4 SubstrateNon-substrate0.7208
CYP450 1A2 InhibitorNon-inhibitor0.8850
CYP450 2C9 InhibitorNon-inhibitor0.8647
CYP450 2D6 InhibitorNon-inhibitor0.9222
CYP450 2C19 InhibitorNon-inhibitor0.8828
CYP450 3A4 InhibitorNon-inhibitor0.9899
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9834
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8646
Non-inhibitor0.9231
AMES ToxicityNon AMES toxic0.9056
CarcinogensCarcinogens 0.8578
Fish ToxicityLow FHMT0.5441
Tetrahymena Pyriformis ToxicityLow TPT0.8472
Honey Bee ToxicityHigh HBT0.7223
BiodegradationNot ready biodegradable0.7138
Acute Oral ToxicityIII0.7544
Carcinogenicity (Three-class)Non-required0.7035

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.5043LogS
Caco-2 Permeability-0.4809LogPapp, cm/s
Rat Acute Toxicity1.7499LD50, mol/kg
Fish Toxicity2.1615pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.3161pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals
PubChem LinkURL Link