Minocycline, 9-amino (Predicted)

Basic Info

FADB-China IDP1926
Molecular NameMinocycline, 9-amino
Basis for prediction Tetracycline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6256
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8985
Similarity (based on MCS)0.1458
2D StructureNo image
SMILESCN(C)c1cc(N)c(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-0.9681
Human Intestinal AbsorptionHIA+0.9334
Caco-2 PermeabilityCaco2+0.5255
P-glycoprotein SubstrateSubstrate0.6686
P-glycoprotein InhibitorNon-inhibitor0.8231
Non-inhibitor0.6452
Renal Organic Cation TransporterNon-inhibitor0.9495
Distribution
Subcellular localizationMitochondria0.6921
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7627
CYP450 2D6 SubstrateNon-substrate0.8789
CYP450 3A4 SubstrateSubstrate0.7128
CYP450 1A2 InhibitorNon-inhibitor0.8800
CYP450 2C9 InhibitorNon-inhibitor0.8887
CYP450 2D6 InhibitorNon-inhibitor0.9184
CYP450 2C19 InhibitorNon-inhibitor0.8765
CYP450 3A4 InhibitorNon-inhibitor0.7757
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6354
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9965
Non-inhibitor0.6655
AMES ToxicityNon AMES toxic0.8464
CarcinogensNon-carcinogens0.8767
Fish ToxicityHigh FHMT0.9822
Tetrahymena Pyriformis ToxicityHigh TPT0.9682
Honey Bee ToxicityLow HBT0.7055
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6186
Carcinogenicity (Three-class)Non-required0.6525

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0001LogS
Caco-2 Permeability0.8848LogPapp, cm/s
Rat Acute Toxicity2.2795LD50, mol/kg
Fish Toxicity0.7268pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6005pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link