GENTAMICIN C1A (Predicted)

Basic Info

FADB-China IDP2638
Molecular NameGENTAMICIN C1A
Basis for prediction Gentamicin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8411
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9556
Similarity (based on MCS)0.9394
2D StructureNo image
SMILESCNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)CCC3N)C2O)OCC1(C)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-0.9812
Human Intestinal AbsorptionHIA-0.9691
Caco-2 PermeabilityCaco2-0.7232
P-glycoprotein SubstrateSubstrate0.7767
P-glycoprotein InhibitorNon-inhibitor0.6590
Non-inhibitor0.8730
Renal Organic Cation TransporterNon-inhibitor0.8371
Distribution
Subcellular localizationLysosome0.6214
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8321
CYP450 2D6 SubstrateNon-substrate0.7952
CYP450 3A4 SubstrateSubstrate0.5286
CYP450 1A2 InhibitorNon-inhibitor0.9169
CYP450 2C9 InhibitorNon-inhibitor0.9187
CYP450 2D6 InhibitorNon-inhibitor0.9049
CYP450 2C19 InhibitorNon-inhibitor0.8876
CYP450 3A4 InhibitorNon-inhibitor0.9756
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9421
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9780
Non-inhibitor0.6741
AMES ToxicityNon AMES toxic0.7877
CarcinogensNon-carcinogens0.9600
Fish ToxicityLow FHMT0.9184
Tetrahymena Pyriformis ToxicityHigh TPT0.8333
Honey Bee ToxicityLow HBT0.6571
BiodegradationNot ready biodegradable0.9876
Acute Oral ToxicityIII0.4984
Carcinogenicity (Three-class)Non-required0.6056

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.5890LogS
Caco-2 Permeability-0.1904LogPapp, cm/s
Rat Acute Toxicity1.8005LD50, mol/kg
Fish Toxicity2.1827pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0987pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link