Nystatin (Predicted)

Basic Info

FADB-China IDP1432
Molecular NameNystatin
Basis for prediction Natamycin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6649
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8711
Similarity (based on MCS)0.1200
2D StructureNo image
SMILESCC1C=CC=CCCC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=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-0.9659
Human Intestinal AbsorptionHIA-0.9308
Caco-2 PermeabilityCaco2-0.7539
P-glycoprotein SubstrateSubstrate0.6404
P-glycoprotein InhibitorNon-inhibitor0.7322
Non-inhibitor0.5977
Renal Organic Cation TransporterNon-inhibitor0.9491
Distribution
Subcellular localizationMitochondria0.4007
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7992
CYP450 2D6 SubstrateNon-substrate0.8785
CYP450 3A4 SubstrateSubstrate0.5496
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9410
CYP450 2D6 InhibitorNon-inhibitor0.9444
CYP450 2C19 InhibitorNon-inhibitor0.9210
CYP450 3A4 InhibitorNon-inhibitor0.9381
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9840
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9777
Non-inhibitor0.7887
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.9682
Fish ToxicityHigh FHMT0.8066
Tetrahymena Pyriformis ToxicityHigh TPT0.9934
Honey Bee ToxicityHigh HBT0.5228
BiodegradationNot ready biodegradable0.9414
Acute Oral ToxicityIII0.7227
Carcinogenicity (Three-class)Non-required0.4873

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0909LogS
Caco-2 Permeability-0.2880LogPapp, cm/s
Rat Acute Toxicity2.2357LD50, mol/kg
Fish Toxicity1.5706pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4977pIGC50, ug/L

References

TitleData Sources
Source , CAC Veterinary Drug
PubChem LinkURL Link