Isopenicillin N (Predicted)

Basic Info

FADB-China IDP2167
Molecular NameIsopenicillin N
Basis for prediction Benzyl penicillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6405
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9038
Similarity (based on MCS)0.6207
2D StructureNo image
SMILESCC1(C)SC2C(NC(=O)CCCC(N)C(=O)O)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-0.9909
Human Intestinal AbsorptionHIA-0.9895
Caco-2 PermeabilityCaco2-0.8304
P-glycoprotein SubstrateSubstrate0.6689
P-glycoprotein InhibitorNon-inhibitor0.9162
Non-inhibitor0.9974
Renal Organic Cation TransporterNon-inhibitor0.9571
Distribution
Subcellular localizationLysosome0.5684
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8432
CYP450 2D6 SubstrateNon-substrate0.8214
CYP450 3A4 SubstrateNon-substrate0.5000
CYP450 1A2 InhibitorNon-inhibitor0.8868
CYP450 2C9 InhibitorNon-inhibitor0.9069
CYP450 2D6 InhibitorNon-inhibitor0.9253
CYP450 2C19 InhibitorNon-inhibitor0.8939
CYP450 3A4 InhibitorNon-inhibitor0.8408
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9860
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9995
Non-inhibitor0.9066
AMES ToxicityNon AMES toxic0.8601
CarcinogensNon-carcinogens0.8387
Fish ToxicityHigh FHMT0.7253
Tetrahymena Pyriformis ToxicityHigh TPT0.5405
Honey Bee ToxicityLow HBT0.7209
BiodegradationNot ready biodegradable0.9571
Acute Oral ToxicityIV0.4954
Carcinogenicity (Three-class)Non-required0.6422

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.1361LogS
Caco-2 Permeability-0.3780LogPapp, cm/s
Rat Acute Toxicity1.9690LD50, mol/kg
Fish Toxicity1.8459pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1281pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link