Doxycycline (Predicted)

Basic Info

FADB-China IDP1910
Molecular NameDoxycycline
Basis for prediction Tetracycline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6569
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9491
Similarity (based on MCS)0.9394
2D StructureNo image
SMILESCC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C21
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-0.9881
Human Intestinal AbsorptionHIA+0.8500
Caco-2 PermeabilityCaco2-0.8706
P-glycoprotein SubstrateSubstrate0.6990
P-glycoprotein InhibitorNon-inhibitor0.8038
Non-inhibitor0.8628
Renal Organic Cation TransporterNon-inhibitor0.9562
Distribution
Subcellular localizationMitochondria0.7882
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8008
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateSubstrate0.6551
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9144
CYP450 2D6 InhibitorNon-inhibitor0.9293
CYP450 2C19 InhibitorNon-inhibitor0.9099
CYP450 3A4 InhibitorNon-inhibitor0.8567
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8086
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9946
Non-inhibitor0.7466
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.8632
Fish ToxicityHigh FHMT0.9608
Tetrahymena Pyriformis ToxicityHigh TPT0.9489
Honey Bee ToxicityLow HBT0.6149
BiodegradationNot ready biodegradable0.9941
Acute Oral ToxicityIII0.7981
Carcinogenicity (Three-class)Non-required0.7022

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0711LogS
Caco-2 Permeability0.5625LogPapp, cm/s
Rat Acute Toxicity2.3159LD50, mol/kg
Fish Toxicity0.5953pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5989pIGC50, ug/L

References

TitleData Sources
Source , CAC Veterinary Drug
PubChem LinkURL Link