Sulfamethomidine (Predicted)

Basic Info

FADB-China IDP2143
Molecular NameSulfamethomidine
Basis for prediction Sulfamonomethoxine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7424
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8723
Similarity (based on MCS)0.9500
2D StructureNo image
SMILESCOc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
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+0.8881
Human Intestinal AbsorptionHIA+0.9825
Caco-2 PermeabilityCaco2+0.5210
P-glycoprotein SubstrateNon-substrate0.8440
P-glycoprotein InhibitorNon-inhibitor0.8794
Non-inhibitor0.9631
Renal Organic Cation TransporterNon-inhibitor0.8980
Distribution
Subcellular localizationMitochondria0.5334
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7007
CYP450 2D6 SubstrateNon-substrate0.9024
CYP450 3A4 SubstrateNon-substrate0.6859
CYP450 1A2 InhibitorNon-inhibitor0.8965
CYP450 2C9 InhibitorNon-inhibitor0.9097
CYP450 2D6 InhibitorNon-inhibitor0.9463
CYP450 2C19 InhibitorNon-inhibitor0.9049
CYP450 3A4 InhibitorNon-inhibitor0.8046
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5898
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9858
Non-inhibitor0.8063
AMES ToxicityNon AMES toxic0.7578
CarcinogensNon-carcinogens0.8624
Fish ToxicityLow FHMT0.7229
Tetrahymena Pyriformis ToxicityLow TPT0.5527
Honey Bee ToxicityLow HBT0.7686
BiodegradationNot ready biodegradable0.9970
Acute Oral ToxicityIV0.5028
Carcinogenicity (Three-class)Non-required0.5131

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6025LogS
Caco-2 Permeability0.9952LogPapp, cm/s
Rat Acute Toxicity1.6204LD50, mol/kg
Fish Toxicity1.9729pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2477pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link