Zinc64539870 (Predicted)

Basic Info

FADB-China IDP2184
Molecular NameZinc64539870
Basis for prediction Benzyl penicillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7368
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8475
Similarity (based on MCS)0.9565
2D StructureNo image
SMILESCC1(C)SC2C(NC(=O)Cc3ccccc3)CN2C1C(=O)O
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-0.9653
Human Intestinal AbsorptionHIA-0.7665
Caco-2 PermeabilityCaco2-0.7105
P-glycoprotein SubstrateSubstrate0.7207
P-glycoprotein InhibitorNon-inhibitor0.8474
Non-inhibitor0.9242
Renal Organic Cation TransporterNon-inhibitor0.8952
Distribution
Subcellular localizationMitochondria0.4673
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8266
CYP450 2D6 SubstrateNon-substrate0.8194
CYP450 3A4 SubstrateSubstrate0.5407
CYP450 1A2 InhibitorNon-inhibitor0.8789
CYP450 2C9 InhibitorNon-inhibitor0.8229
CYP450 2D6 InhibitorNon-inhibitor0.8915
CYP450 2C19 InhibitorNon-inhibitor0.6930
CYP450 3A4 InhibitorNon-inhibitor0.7290
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7876
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9993
Non-inhibitor0.8466
AMES ToxicityNon AMES toxic0.8477
CarcinogensNon-carcinogens0.7180
Fish ToxicityHigh FHMT0.8865
Tetrahymena Pyriformis ToxicityHigh TPT0.9247
Honey Bee ToxicityLow HBT0.7818
BiodegradationNot ready biodegradable0.9916
Acute Oral ToxicityIII0.5356
Carcinogenicity (Three-class)Non-required0.6646

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7395LogS
Caco-2 Permeability0.5054LogPapp, cm/s
Rat Acute Toxicity2.2540LD50, mol/kg
Fish Toxicity1.7268pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2940pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link