Minocycline (Predicted)

Basic Info

FADB-China IDP1917
Molecular NameMinocycline
Basis for prediction Tetracycline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6860
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9037
Similarity (based on MCS)0.1522
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
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-0.9783
Human Intestinal AbsorptionHIA+0.7469
Caco-2 PermeabilityCaco2+0.5711
P-glycoprotein SubstrateSubstrate0.7366
P-glycoprotein InhibitorNon-inhibitor0.7968
Non-inhibitor0.7036
Renal Organic Cation TransporterNon-inhibitor0.9536
Distribution
Subcellular localizationMitochondria0.6915
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8145
CYP450 2D6 SubstrateNon-substrate0.9036
CYP450 3A4 SubstrateSubstrate0.6805
CYP450 1A2 InhibitorNon-inhibitor0.9088
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9232
CYP450 2C19 InhibitorNon-inhibitor0.9081
CYP450 3A4 InhibitorNon-inhibitor0.9058
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7561
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9954
Non-inhibitor0.6783
AMES ToxicityNon AMES toxic0.8909
CarcinogensNon-carcinogens0.9091
Fish ToxicityHigh FHMT0.9569
Tetrahymena Pyriformis ToxicityHigh TPT0.9553
Honey Bee ToxicityLow HBT0.6575
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7285
Carcinogenicity (Three-class)Non-required0.6844

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9747LogS
Caco-2 Permeability0.7775LogPapp, cm/s
Rat Acute Toxicity2.4354LD50, mol/kg
Fish Toxicity0.7790pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5392pIGC50, ug/L

References

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