6-Aminopenicillanic acid (Predicted)

Basic Info

FADB-China IDP2179
Molecular Name6-Aminopenicillanic acid
Basis for prediction Benzyl penicillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5333
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8513
Similarity (based on MCS)0.6087
2D StructureNo image
SMILESCC1(C)SC2C(N)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-0.9766
Human Intestinal AbsorptionHIA-0.7995
Caco-2 PermeabilityCaco2-0.8028
P-glycoprotein SubstrateNon-substrate0.5679
P-glycoprotein InhibitorNon-inhibitor0.9346
Non-inhibitor0.9915
Renal Organic Cation TransporterNon-inhibitor0.9656
Distribution
Subcellular localizationLysosome0.5866
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8507
CYP450 2D6 SubstrateNon-substrate0.8407
CYP450 3A4 SubstrateNon-substrate0.6042
CYP450 1A2 InhibitorNon-inhibitor0.8906
CYP450 2C9 InhibitorNon-inhibitor0.9137
CYP450 2D6 InhibitorNon-inhibitor0.9314
CYP450 2C19 InhibitorNon-inhibitor0.9056
CYP450 3A4 InhibitorNon-inhibitor0.9093
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9900
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9999
Non-inhibitor0.9218
AMES ToxicityNon AMES toxic0.8449
CarcinogensNon-carcinogens0.5867
Fish ToxicityHigh FHMT0.5748
Tetrahymena Pyriformis ToxicityLow TPT0.7977
Honey Bee ToxicityLow HBT0.6827
BiodegradationNot ready biodegradable0.9781
Acute Oral ToxicityIV0.5553
Carcinogenicity (Three-class)Non-required0.6387

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3640LogS
Caco-2 Permeability0.4344LogPapp, cm/s
Rat Acute Toxicity1.7415LD50, mol/kg
Fish Toxicity2.1310pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0152pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link