Rolitetracycline hydrochloride (Predicted)

Basic Info

FADB-China IDP1920
Molecular NameRolitetracycline hydrochloride
Basis for prediction Tetracycline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8210
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9784
Similarity (based on MCS)0.8421
2D StructureNo image
SMILESCN(C)C1C(=O)C(C(=O)NCN2CCCC2)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12
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-0.9659
Human Intestinal AbsorptionHIA+0.7999
Caco-2 PermeabilityCaco2-0.6259
P-glycoprotein SubstrateSubstrate0.9289
P-glycoprotein InhibitorNon-inhibitor0.8750
Inhibitor0.7922
Renal Organic Cation TransporterNon-inhibitor0.7671
Distribution
Subcellular localizationMitochondria0.6261
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7614
CYP450 2D6 SubstrateNon-substrate0.7656
CYP450 3A4 SubstrateSubstrate0.7527
CYP450 1A2 InhibitorNon-inhibitor0.9068
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9230
CYP450 2C19 InhibitorNon-inhibitor0.8968
CYP450 3A4 InhibitorNon-inhibitor0.9260
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8647
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8692
Inhibitor0.7194
AMES ToxicityNon AMES toxic0.6931
CarcinogensNon-carcinogens0.9246
Fish ToxicityHigh FHMT0.9852
Tetrahymena Pyriformis ToxicityHigh TPT0.9417
Honey Bee ToxicityLow HBT0.6238
BiodegradationNot ready biodegradable0.6204
Acute Oral ToxicityIII0.7749
Carcinogenicity (Three-class)Non-required0.6154

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.4827LogS
Caco-2 Permeability0.4716LogPapp, cm/s
Rat Acute Toxicity2.7094LD50, mol/kg
Fish Toxicity1.0775pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5032pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link