Tigecycline (Predicted)

Basic Info

FADB-China IDP1912
Molecular NameTigecycline
Basis for prediction Tetracycline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5641
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8795
Similarity (based on MCS)0.1273
2D StructureNo image
SMILESCN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
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-0.9836
Human Intestinal AbsorptionHIA+0.8344
Caco-2 PermeabilityCaco2-0.5704
P-glycoprotein SubstrateSubstrate0.9098
P-glycoprotein InhibitorNon-inhibitor0.7651
Non-inhibitor0.8950
Renal Organic Cation TransporterNon-inhibitor0.9175
Distribution
Subcellular localizationNucleus0.5496
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8283
CYP450 2D6 SubstrateNon-substrate0.8323
CYP450 3A4 SubstrateSubstrate0.7170
CYP450 1A2 InhibitorNon-inhibitor0.8705
CYP450 2C9 InhibitorNon-inhibitor0.8820
CYP450 2D6 InhibitorNon-inhibitor0.9079
CYP450 2C19 InhibitorNon-inhibitor0.8592
CYP450 3A4 InhibitorNon-inhibitor0.9271
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8863
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9926
Non-inhibitor0.6739
AMES ToxicityNon AMES toxic0.7290
CarcinogensNon-carcinogens0.8718
Fish ToxicityHigh FHMT0.9736
Tetrahymena Pyriformis ToxicityHigh TPT0.9704
Honey Bee ToxicityLow HBT0.6573
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6764
Carcinogenicity (Three-class)Non-required0.6660

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8856LogS
Caco-2 Permeability0.5097LogPapp, cm/s
Rat Acute Toxicity2.6895LD50, mol/kg
Fish Toxicity1.0080pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4271pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug, ToxCast & Tox21 Chemicals
PubChem LinkURL Link