Amphotericin B (Predicted)

Basic Info

FADB-China IDP1429
Molecular NameAmphotericin B
Basis for prediction Natamycin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6701
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8738
Similarity (based on MCS)0.1200
2D StructureNo image
SMILESCC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(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 DrugBank, CAC Veterinary Drug
PubChem LinkURL Link