Vibriomycin (Predicted)

Basic Info

FADB-China IDP0142
Molecular NameVibriomycin
Basis for prediction Streptomycin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8819
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9204
Similarity (based on MCS)0.9512
2D StructureNo image
SMILESCNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)CO)OC(CO)C(O)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-0.9732
Human Intestinal AbsorptionHIA-0.9309
Caco-2 PermeabilityCaco2-0.6781
P-glycoprotein SubstrateSubstrate0.6887
P-glycoprotein InhibitorNon-inhibitor0.7293
Non-inhibitor0.9111
Renal Organic Cation TransporterNon-inhibitor0.7645
Distribution
Subcellular localizationLysosome0.6388
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7079
CYP450 2D6 SubstrateNon-substrate0.8004
CYP450 3A4 SubstrateNon-substrate0.5568
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.9442
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9250
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9875
Non-inhibitor0.8738
AMES ToxicityAMES toxic0.7325
CarcinogensNon-carcinogens0.9508
Fish ToxicityLow FHMT0.6310
Tetrahymena Pyriformis ToxicityHigh TPT0.8701
Honey Bee ToxicityLow HBT0.5687
BiodegradationNot ready biodegradable0.9928
Acute Oral ToxicityIII0.5380
Carcinogenicity (Three-class)Non-required0.5793

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.9936LogS
Caco-2 Permeability-0.5721LogPapp, cm/s
Rat Acute Toxicity2.3053LD50, mol/kg
Fish Toxicity1.7259pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2113pIGC50, ug/L

References

TitleData Sources
Source , CAC Veterinary Drug
PubChem LinkURL Link