Cyclacillin (Predicted)

Basic Info

FADB-China IDP2166
Molecular NameCyclacillin
Basis for prediction Benzyl penicillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5921
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8658
Similarity (based on MCS)0.5862
2D StructureNo image
SMILESCC1(C)SC2C(NC(=O)C3(N)CCCCC3)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-0.9961
Human Intestinal AbsorptionHIA-0.9470
Caco-2 PermeabilityCaco2-0.8171
P-glycoprotein SubstrateSubstrate0.7143
P-glycoprotein InhibitorNon-inhibitor0.9153
Non-inhibitor0.9970
Renal Organic Cation TransporterNon-inhibitor0.9488
Distribution
Subcellular localizationLysosome0.5282
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8429
CYP450 2D6 SubstrateNon-substrate0.8250
CYP450 3A4 SubstrateNon-substrate0.5000
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.8594
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9839
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9994
Non-inhibitor0.8895
AMES ToxicityNon AMES toxic0.8339
CarcinogensNon-carcinogens0.8335
Fish ToxicityHigh FHMT0.9765
Tetrahymena Pyriformis ToxicityHigh TPT0.6180
Honey Bee ToxicityLow HBT0.7233
BiodegradationNot ready biodegradable0.9667
Acute Oral ToxicityIV0.6146
Carcinogenicity (Three-class)Non-required0.6707

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6334LogS
Caco-2 Permeability-0.1521LogPapp, cm/s
Rat Acute Toxicity1.8643LD50, mol/kg
Fish Toxicity1.8349pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1695pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxCast & Tox21 Chemicals
PubChem LinkURL Link