Carbenicillin (Predicted)

Basic Info

FADB-China IDP2160
Molecular NameCarbenicillin
Basis for prediction Benzyl penicillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7453
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9145
Similarity (based on MCS)0.8846
2D StructureNo image
SMILESCC1(C)SC2C(NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2C1C(=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-0.9954
Human Intestinal AbsorptionHIA-0.9112
Caco-2 PermeabilityCaco2-0.7812
P-glycoprotein SubstrateSubstrate0.5274
P-glycoprotein InhibitorNon-inhibitor0.9447
Non-inhibitor0.9872
Renal Organic Cation TransporterNon-inhibitor0.9620
Distribution
Subcellular localizationLysosome0.4474
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7684
CYP450 2D6 SubstrateNon-substrate0.8611
CYP450 3A4 SubstrateNon-substrate0.5946
CYP450 1A2 InhibitorNon-inhibitor0.8778
CYP450 2C9 InhibitorNon-inhibitor0.9259
CYP450 2D6 InhibitorNon-inhibitor0.9350
CYP450 2C19 InhibitorNon-inhibitor0.9206
CYP450 3A4 InhibitorNon-inhibitor0.8921
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9761
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9997
Non-inhibitor0.9091
AMES ToxicityNon AMES toxic0.8884
CarcinogensNon-carcinogens0.6178
Fish ToxicityHigh FHMT0.9443
Tetrahymena Pyriformis ToxicityHigh TPT0.8432
Honey Bee ToxicityLow HBT0.7087
BiodegradationNot ready biodegradable0.9760
Acute Oral ToxicityIV0.6502
Carcinogenicity (Three-class)Non-required0.6952

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8859LogS
Caco-2 Permeability0.3645LogPapp, cm/s
Rat Acute Toxicity1.4599LD50, mol/kg
Fish Toxicity1.7481pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3554pIGC50, ug/L

References

TitleData Sources
Source DrugBank, CAC Veterinary Drug
PubChem LinkURL Link