Sulfisoxazole acetal (Predicted)

Basic Info

FADB-China IDP2140
Molecular NameSulfisoxazole acetal
Basis for prediction Sulfisoxazole
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6667
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6121
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1
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+0.8864
Human Intestinal AbsorptionHIA+0.9922
Caco-2 PermeabilityCaco2-0.5722
P-glycoprotein SubstrateNon-substrate0.8922
P-glycoprotein InhibitorNon-inhibitor0.9321
Non-inhibitor0.9030
Renal Organic Cation TransporterNon-inhibitor0.9426
Distribution
Subcellular localizationMitochondria0.4873
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7224
CYP450 2D6 SubstrateNon-substrate0.8618
CYP450 3A4 SubstrateNon-substrate0.6935
CYP450 1A2 InhibitorNon-inhibitor0.9526
CYP450 2C9 InhibitorNon-inhibitor0.5636
CYP450 2D6 InhibitorNon-inhibitor0.9159
CYP450 2C19 InhibitorNon-inhibitor0.7646
CYP450 3A4 InhibitorInhibitor0.5175
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8252
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9948
Non-inhibitor0.9572
AMES ToxicityNon AMES toxic0.8213
CarcinogensNon-carcinogens0.7582
Fish ToxicityHigh FHMT0.8983
Tetrahymena Pyriformis ToxicityHigh TPT0.5940
Honey Bee ToxicityLow HBT0.8307
BiodegradationNot ready biodegradable0.9948
Acute Oral ToxicityIII0.4966
Carcinogenicity (Three-class)Non-required0.6512

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5278LogS
Caco-2 Permeability1.0155LogPapp, cm/s
Rat Acute Toxicity1.9876LD50, mol/kg
Fish Toxicity1.9561pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4071pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link