Aspoxicillin (Predicted)

Basic Info

FADB-China IDP2190
Molecular NameAspoxicillin
Basis for prediction Ampicillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6243
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8952
Similarity (based on MCS)0.7059
2D StructureNo image
SMILESCNC(=O)CC(N)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccc(O)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-1.0000
Human Intestinal AbsorptionHIA-0.9595
Caco-2 PermeabilityCaco2-0.8044
P-glycoprotein SubstrateSubstrate0.7331
P-glycoprotein InhibitorNon-inhibitor0.9282
Non-inhibitor0.9950
Renal Organic Cation TransporterNon-inhibitor0.9545
Distribution
Subcellular localizationLysosome0.5534
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8165
CYP450 2D6 SubstrateNon-substrate0.8094
CYP450 3A4 SubstrateSubstrate0.5575
CYP450 1A2 InhibitorNon-inhibitor0.8124
CYP450 2C9 InhibitorNon-inhibitor0.8544
CYP450 2D6 InhibitorNon-inhibitor0.9084
CYP450 2C19 InhibitorNon-inhibitor0.8285
CYP450 3A4 InhibitorNon-inhibitor0.7936
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9565
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9996
Non-inhibitor0.8308
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.7572
Fish ToxicityHigh FHMT0.9743
Tetrahymena Pyriformis ToxicityHigh TPT0.9137
Honey Bee ToxicityLow HBT0.6515
BiodegradationNot ready biodegradable0.9679
Acute Oral ToxicityIII0.5014
Carcinogenicity (Three-class)Non-required0.6742

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8875LogS
Caco-2 Permeability-0.3941LogPapp, cm/s
Rat Acute Toxicity2.2444LD50, mol/kg
Fish Toxicity1.4358pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3396pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug, ToxCast & Tox21 Chemicals
PubChem LinkURL Link