4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYRAZOL-3-YL)BENZENESULFONAMIDE (Predicted)

Basic Info

FADB-China IDP2153
Molecular Name4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYRAZOL-3-YL)BENZENESULFONAMIDE
Basis for prediction Sulfaphenazole
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6329
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7479
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2)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+0.9451
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5153
P-glycoprotein SubstrateNon-substrate0.8895
P-glycoprotein InhibitorNon-inhibitor0.7540
Non-inhibitor0.6469
Renal Organic Cation TransporterNon-inhibitor0.8331
Distribution
Subcellular localizationMitochondria0.4799
Metabolism
CYP450 2C9 SubstrateNon-substrate0.5749
CYP450 2D6 SubstrateNon-substrate0.7889
CYP450 3A4 SubstrateNon-substrate0.6238
CYP450 1A2 InhibitorNon-inhibitor0.8743
CYP450 2C9 InhibitorInhibitor0.8343
CYP450 2D6 InhibitorNon-inhibitor0.9537
CYP450 2C19 InhibitorNon-inhibitor0.6002
CYP450 3A4 InhibitorNon-inhibitor0.6474
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5057
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9456
Non-inhibitor0.7988
AMES ToxicityNon AMES toxic0.7507
CarcinogensNon-carcinogens0.7983
Fish ToxicityHigh FHMT0.9678
Tetrahymena Pyriformis ToxicityHigh TPT0.7538
Honey Bee ToxicityLow HBT0.8534
BiodegradationNot ready biodegradable0.9679
Acute Oral ToxicityIII0.6162
Carcinogenicity (Three-class)Non-required0.5169

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8100LogS
Caco-2 Permeability1.0466LogPapp, cm/s
Rat Acute Toxicity2.5863LD50, mol/kg
Fish Toxicity1.5571pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5256pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link