Sulfadiazine (Predicted)

Basic Info

FADB-China IDP1149
Molecular NameSulfadiazine
Basis for prediction Sulfadimidine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6612
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8221
Similarity (based on MCS)0.8947
2D StructureNo image
SMILESNc1ccc(S(=O)(=O)Nc2ncccn2)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+0.9383
Human Intestinal AbsorptionHIA+0.9877
Caco-2 PermeabilityCaco2+0.6988
P-glycoprotein SubstrateNon-substrate0.9012
P-glycoprotein InhibitorNon-inhibitor0.9130
Non-inhibitor0.9156
Renal Organic Cation TransporterNon-inhibitor0.8437
Distribution
Subcellular localizationMitochondria0.5997
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8031
CYP450 2D6 SubstrateNon-substrate0.9150
CYP450 3A4 SubstrateNon-substrate0.7671
CYP450 1A2 InhibitorNon-inhibitor0.9574
CYP450 2C9 InhibitorNon-inhibitor0.9220
CYP450 2D6 InhibitorNon-inhibitor0.9548
CYP450 2C19 InhibitorNon-inhibitor0.9693
CYP450 3A4 InhibitorNon-inhibitor0.9020
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8569
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9383
Non-inhibitor0.8673
AMES ToxicityNon AMES toxic0.9206
CarcinogensNon-carcinogens0.9393
Fish ToxicityLow FHMT0.8168
Tetrahymena Pyriformis ToxicityLow TPT0.6305
Honey Bee ToxicityLow HBT0.8407
BiodegradationNot ready biodegradable0.9973
Acute Oral ToxicityIII0.6777
Carcinogenicity (Three-class)Non-required0.5084

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.1155LogS
Caco-2 Permeability1.1422LogPapp, cm/s
Rat Acute Toxicity1.8353LD50, mol/kg
Fish Toxicity2.0791pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2674pIGC50, ug/L

References

TitleData Sources
Source DrugBank, CAC Veterinary Drug
PubChem LinkURL Link