Ampicillin trihydrate (Predicted)

Basic Info

FADB-China IDP2181
Molecular NameAmpicillin trihydrate
Basis for prediction Benzyl penicillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7500
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9485
Similarity (based on MCS)0.8519
2D StructureNo image
SMILESCC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O.O.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-0.9961
Human Intestinal AbsorptionHIA-0.9270
Caco-2 PermeabilityCaco2-0.8956
P-glycoprotein SubstrateSubstrate0.5603
P-glycoprotein InhibitorNon-inhibitor0.9626
Non-inhibitor0.9971
Renal Organic Cation TransporterNon-inhibitor0.9689
Distribution
Subcellular localizationLysosome0.5707
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8297
CYP450 2D6 SubstrateNon-substrate0.8447
CYP450 3A4 SubstrateNon-substrate0.5825
CYP450 1A2 InhibitorNon-inhibitor0.9253
CYP450 2C9 InhibitorNon-inhibitor0.9402
CYP450 2D6 InhibitorNon-inhibitor0.9401
CYP450 2C19 InhibitorNon-inhibitor0.9399
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9884
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9998
Non-inhibitor0.9031
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.5363
Fish ToxicityHigh FHMT0.9722
Tetrahymena Pyriformis ToxicityHigh TPT0.7152
Honey Bee ToxicityLow HBT0.7369
BiodegradationNot ready biodegradable0.9844
Acute Oral ToxicityIV0.6698
Carcinogenicity (Three-class)Non-required0.6941

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8487LogS
Caco-2 Permeability0.0398LogPapp, cm/s
Rat Acute Toxicity1.5620LD50, mol/kg
Fish Toxicity1.7369pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2178pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link