Carbutamide (Predicted)

Basic Info

FADB-China IDP2408
Molecular NameCarbutamide
Basis for prediction Tolbutamide
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8475
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8136
Similarity (based on MCS)0.8947
2D StructureNo image
SMILESCCCCNC(=O)NS(=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+0.9490
Human Intestinal AbsorptionHIA+0.9941
Caco-2 PermeabilityCaco2-0.6161
P-glycoprotein SubstrateNon-substrate0.5757
P-glycoprotein InhibitorNon-inhibitor0.9606
Non-inhibitor0.9401
Renal Organic Cation TransporterNon-inhibitor0.8977
Distribution
Subcellular localizationLysosome0.4431
Metabolism
CYP450 2C9 SubstrateSubstrate0.5199
CYP450 2D6 SubstrateNon-substrate0.8939
CYP450 3A4 SubstrateNon-substrate0.7698
CYP450 1A2 InhibitorNon-inhibitor0.9172
CYP450 2C9 InhibitorNon-inhibitor0.9255
CYP450 2D6 InhibitorNon-inhibitor0.9468
CYP450 2C19 InhibitorNon-inhibitor0.9231
CYP450 3A4 InhibitorNon-inhibitor0.9609
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8928
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9545
Non-inhibitor0.9527
AMES ToxicityNon AMES toxic0.8748
CarcinogensNon-carcinogens0.8405
Fish ToxicityHigh FHMT0.9063
Tetrahymena Pyriformis ToxicityHigh TPT0.8452
Honey Bee ToxicityLow HBT0.7446
BiodegradationNot ready biodegradable0.9169
Acute Oral ToxicityIII0.7752
Carcinogenicity (Three-class)Non-required0.6896

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.2425LogS
Caco-2 Permeability0.5789LogPapp, cm/s
Rat Acute Toxicity1.8212LD50, mol/kg
Fish Toxicity1.7366pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2488pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link