Doxycycline hydrochloride (Predicted)

Basic Info

FADB-China IDP1932
Molecular NameDoxycycline hydrochloride
Basis for prediction Tetracycline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6505
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9491
Similarity (based on MCS)0.9118
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.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-0.9831
Human Intestinal AbsorptionHIA+0.9514
Caco-2 PermeabilityCaco2-0.8224
P-glycoprotein SubstrateSubstrate0.6544
P-glycoprotein InhibitorNon-inhibitor0.8463
Non-inhibitor0.8516
Renal Organic Cation TransporterNon-inhibitor0.9556
Distribution
Subcellular localizationMitochondria0.7834
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7592
CYP450 2D6 SubstrateNon-substrate0.8961
CYP450 3A4 SubstrateSubstrate0.6828
CYP450 1A2 InhibitorNon-inhibitor0.8927
CYP450 2C9 InhibitorNon-inhibitor0.9021
CYP450 2D6 InhibitorNon-inhibitor0.9232
CYP450 2C19 InhibitorNon-inhibitor0.8827
CYP450 3A4 InhibitorNon-inhibitor0.7560
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7422
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9943
Non-inhibitor0.7174
AMES ToxicityNon AMES toxic0.8898
CarcinogensNon-carcinogens0.8250
Fish ToxicityHigh FHMT0.9755
Tetrahymena Pyriformis ToxicityHigh TPT0.9736
Honey Bee ToxicityLow HBT0.6497
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7687
Carcinogenicity (Three-class)Non-required0.6725

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.1252LogS
Caco-2 Permeability0.6305LogPapp, cm/s
Rat Acute Toxicity2.2860LD50, mol/kg
Fish Toxicity0.5057pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6939pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link