Azanide (Predicted)

Basic Info

FADB-China IDP0349
Molecular NameAzanide
Basis for prediction Sulphur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.0000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)None
2D StructureNo image
SMILES[NH2-]
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+0.9526
Human Intestinal AbsorptionHIA+0.8577
Caco-2 PermeabilityCaco2+0.6870
P-glycoprotein SubstrateNon-substrate0.8953
P-glycoprotein InhibitorNon-inhibitor0.9941
Non-inhibitor0.9916
Renal Organic Cation TransporterNon-inhibitor0.9200
Distribution
Subcellular localizationLysosome0.8685
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8846
CYP450 2D6 SubstrateNon-substrate0.8162
CYP450 3A4 SubstrateNon-substrate0.8390
CYP450 1A2 InhibitorNon-inhibitor0.9206
CYP450 2C9 InhibitorNon-inhibitor0.8953
CYP450 2D6 InhibitorNon-inhibitor0.9406
CYP450 2C19 InhibitorNon-inhibitor0.9475
CYP450 3A4 InhibitorNon-inhibitor0.9541
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9135
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9557
Non-inhibitor0.9687
AMES ToxicityNon AMES toxic0.9659
CarcinogensCarcinogens 0.6087
Fish ToxicityLow FHMT0.7199
Tetrahymena Pyriformis ToxicityLow TPT0.9603
Honey Bee ToxicityHigh HBT0.7204
BiodegradationReady biodegradable0.9771
Acute Oral ToxicityII0.5921
Carcinogenicity (Three-class)Non-required0.5695

ADMET -- Regression

Model Value Unit
Aqueous solubility0.4855LogS
Caco-2 Permeability1.3193LogPapp, cm/s
Rat Acute Toxicity2.0923LD50, mol/kg
Fish Toxicity2.4236pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.1513pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link