Tetracycline hydrochloride (Predicted)

Basic Info

FADB-China IDP0081
Molecular NameTetracycline hydrochloride
Basis for prediction Tetracycline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9903
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9697
2D StructureNo image
SMILESCN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12.Cl
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-0.9781
Human Intestinal AbsorptionHIA+0.9329
Caco-2 PermeabilityCaco2+0.6845
P-glycoprotein SubstrateSubstrate0.7573
P-glycoprotein InhibitorNon-inhibitor0.8394
Non-inhibitor0.7148
Renal Organic Cation TransporterNon-inhibitor0.9428
Distribution
Subcellular localizationMitochondria0.6334
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7459
CYP450 2D6 SubstrateNon-substrate0.8940
CYP450 3A4 SubstrateSubstrate0.7000
CYP450 1A2 InhibitorNon-inhibitor0.9002
CYP450 2C9 InhibitorNon-inhibitor0.9073
CYP450 2D6 InhibitorNon-inhibitor0.9208
CYP450 2C19 InhibitorNon-inhibitor0.8973
CYP450 3A4 InhibitorNon-inhibitor0.7953
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7053
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9966
Non-inhibitor0.6907
AMES ToxicityNon AMES toxic0.9014
CarcinogensNon-carcinogens0.9124
Fish ToxicityHigh FHMT0.9872
Tetrahymena Pyriformis ToxicityHigh TPT0.9783
Honey Bee ToxicityLow HBT0.6433
BiodegradationNot ready biodegradable0.9971
Acute Oral ToxicityIII0.6845
Carcinogenicity (Three-class)Non-required0.6859

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0193LogS
Caco-2 Permeability0.8215LogPapp, cm/s
Rat Acute Toxicity2.4713LD50, mol/kg
Fish Toxicity0.6978pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6554pIGC50, ug/L

References

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