Minocycline hydrochloride (Predicted)

Basic Info

FADB-China IDP1929
Molecular NameMinocycline hydrochloride
Basis for prediction Tetracycline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6794
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9037
Similarity (based on MCS)0.1489
2D StructureNo image
SMILESCN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.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-0.9704
Human Intestinal AbsorptionHIA+0.9108
Caco-2 PermeabilityCaco2+0.5414
P-glycoprotein SubstrateSubstrate0.6974
P-glycoprotein InhibitorNon-inhibitor0.8418
Non-inhibitor0.6654
Renal Organic Cation TransporterNon-inhibitor0.9524
Distribution
Subcellular localizationMitochondria0.7110
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7744
CYP450 2D6 SubstrateNon-substrate0.8868
CYP450 3A4 SubstrateSubstrate0.7052
CYP450 1A2 InhibitorNon-inhibitor0.9008
CYP450 2C9 InhibitorNon-inhibitor0.9009
CYP450 2D6 InhibitorNon-inhibitor0.9195
CYP450 2C19 InhibitorNon-inhibitor0.8880
CYP450 3A4 InhibitorNon-inhibitor0.8276
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6737
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9951
Non-inhibitor0.6533
AMES ToxicityNon AMES toxic0.8742
CarcinogensNon-carcinogens0.8846
Fish ToxicityHigh FHMT0.9730
Tetrahymena Pyriformis ToxicityHigh TPT0.9769
Honey Bee ToxicityLow HBT0.6956
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6231
Carcinogenicity (Three-class)Non-required0.6523

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9765LogS
Caco-2 Permeability0.8392LogPapp, cm/s
Rat Acute Toxicity2.2527LD50, mol/kg
Fish Toxicity0.6885pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6162pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link