6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE (Predicted)

Basic Info

FADB-China IDP1892
Molecular Name6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE
Basis for prediction Naphthalimide
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6667
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8390
Similarity (based on MCS)0.9375
2D StructureNo image
SMILESNc1ccc2c3c(cccc13)C(=O)NC2=O
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+0.9932
Human Intestinal AbsorptionHIA+0.9765
Caco-2 PermeabilityCaco2+0.5979
P-glycoprotein SubstrateNon-substrate0.7282
P-glycoprotein InhibitorNon-inhibitor0.9645
Non-inhibitor0.9576
Renal Organic Cation TransporterNon-inhibitor0.8911
Distribution
Subcellular localizationNucleus0.5435
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8816
CYP450 2D6 SubstrateNon-substrate0.8028
CYP450 3A4 SubstrateNon-substrate0.6476
CYP450 1A2 InhibitorInhibitor0.9107
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9451
CYP450 3A4 InhibitorNon-inhibitor0.6786
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8457
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9857
Non-inhibitor0.8822
AMES ToxicityNon AMES toxic0.7986
CarcinogensNon-carcinogens0.8999
Fish ToxicityLow FHMT0.8063
Tetrahymena Pyriformis ToxicityHigh TPT0.5117
Honey Bee ToxicityLow HBT0.8214
BiodegradationNot ready biodegradable0.9713
Acute Oral ToxicityIII0.4947
Carcinogenicity (Three-class)Warning0.4306

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5802LogS
Caco-2 Permeability1.1706LogPapp, cm/s
Rat Acute Toxicity2.0369LD50, mol/kg
Fish Toxicity1.9580pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1369pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link