Gamithromycin (Predicted)

Basic Info

FADB-China IDP2637
Molecular NameGamithromycin
Basis for prediction Tulathromycin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7500
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9116
Similarity (based on MCS)0.1340
2D StructureNo image
SMILESCCCN1CC(C)C(O)C(C)(O)C(CC)OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC1C
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-0.9671
Human Intestinal AbsorptionHIA-0.6938
Caco-2 PermeabilityCaco2-0.7035
P-glycoprotein SubstrateSubstrate0.9183
P-glycoprotein InhibitorInhibitor0.8763
Non-inhibitor0.7438
Renal Organic Cation TransporterNon-inhibitor0.8220
Distribution
Subcellular localizationLysosome0.5391
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8525
CYP450 2D6 SubstrateNon-substrate0.8770
CYP450 3A4 SubstrateSubstrate0.6532
CYP450 1A2 InhibitorNon-inhibitor0.9677
CYP450 2C9 InhibitorNon-inhibitor0.9326
CYP450 2D6 InhibitorNon-inhibitor0.9182
CYP450 2C19 InhibitorNon-inhibitor0.9409
CYP450 3A4 InhibitorNon-inhibitor0.9622
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9920
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9584
Non-inhibitor0.6114
AMES ToxicityNon AMES toxic0.9105
CarcinogensNon-carcinogens0.9495
Fish ToxicityHigh FHMT0.9238
Tetrahymena Pyriformis ToxicityHigh TPT0.9852
Honey Bee ToxicityLow HBT0.6605
BiodegradationNot ready biodegradable0.9779
Acute Oral ToxicityIII0.6963
Carcinogenicity (Three-class)Non-required0.5727

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3157LogS
Caco-2 Permeability0.3613LogPapp, cm/s
Rat Acute Toxicity2.7977LD50, mol/kg
Fish Toxicity1.7139pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4736pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link