Desvancosaminyl Vancomycin (Predicted)

Basic Info

FADB-China IDP0071
Molecular NameDesvancosaminyl Vancomycin
Basis for prediction Vancomycin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9186
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9640
Similarity (based on MCS)0.9010
2D StructureNo image
SMILESCNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2O)Oc2ccc(cc2Cl)C1O
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-0.9912
Human Intestinal AbsorptionHIA-0.6585
Caco-2 PermeabilityCaco2-0.7221
P-glycoprotein SubstrateSubstrate0.8112
P-glycoprotein InhibitorNon-inhibitor0.8702
Non-inhibitor0.9799
Renal Organic Cation TransporterNon-inhibitor0.9502
Distribution
Subcellular localizationNucleus0.4774
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8420
CYP450 2D6 SubstrateNon-substrate0.8321
CYP450 3A4 SubstrateSubstrate0.6331
CYP450 1A2 InhibitorNon-inhibitor0.9005
CYP450 2C9 InhibitorNon-inhibitor0.8935
CYP450 2D6 InhibitorNon-inhibitor0.9168
CYP450 2C19 InhibitorNon-inhibitor0.8863
CYP450 3A4 InhibitorNon-inhibitor0.7683
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8270
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9970
Non-inhibitor0.7908
AMES ToxicityNon AMES toxic0.6584
CarcinogensNon-carcinogens0.8953
Fish ToxicityHigh FHMT0.9596
Tetrahymena Pyriformis ToxicityHigh TPT0.9882
Honey Bee ToxicityLow HBT0.7550
BiodegradationNot ready biodegradable0.9975
Acute Oral ToxicityIII0.6370
Carcinogenicity (Three-class)Non-required0.4956

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3317LogS
Caco-2 Permeability0.0459LogPapp, cm/s
Rat Acute Toxicity2.5447LD50, mol/kg
Fish Toxicity1.1357pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5980pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link