Oleum (fuming sulfuric acid) (Predicted)

Basic Info

FADB-China IDP0901
Molecular NameOleum (fuming sulfuric acid)
Basis for prediction Ferrous sulfate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3333
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8889
Similarity (based on MCS)0.5000
2D StructureNo image
SMILESO=S(=O)(O)O.O=S(=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+0.9359
Human Intestinal AbsorptionHIA-0.5000
Caco-2 PermeabilityCaco2-0.6921
P-glycoprotein SubstrateNon-substrate0.8768
P-glycoprotein InhibitorNon-inhibitor0.9362
Non-inhibitor0.9920
Renal Organic Cation TransporterNon-inhibitor0.9532
Distribution
Subcellular localizationMitochondria0.5505
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8323
CYP450 2D6 SubstrateNon-substrate0.8280
CYP450 3A4 SubstrateNon-substrate0.7365
CYP450 1A2 InhibitorNon-inhibitor0.8890
CYP450 2C9 InhibitorNon-inhibitor0.8605
CYP450 2D6 InhibitorNon-inhibitor0.9232
CYP450 2C19 InhibitorNon-inhibitor0.8812
CYP450 3A4 InhibitorNon-inhibitor0.9901
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9832
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8806
Non-inhibitor0.9272
AMES ToxicityNon AMES toxic0.9132
CarcinogensCarcinogens 0.8357
Fish ToxicityLow FHMT0.5566
Tetrahymena Pyriformis ToxicityLow TPT0.8415
Honey Bee ToxicityHigh HBT0.7369
BiodegradationNot ready biodegradable0.5815
Acute Oral ToxicityIII0.7802
Carcinogenicity (Three-class)Non-required0.7149

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.5241LogS
Caco-2 Permeability-0.5001LogPapp, cm/s
Rat Acute Toxicity1.6922LD50, mol/kg
Fish Toxicity1.9731pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1877pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, OSHA Hazardous Chemicals
PubChem LinkURL Link