9H-Carbazole, 4-(2-oxiranylmethoxy)- (Predicted)

Basic Info

FADB-China IDP2108
Molecular Name9H-Carbazole, 4-(2-oxiranylmethoxy)-
Basis for prediction Carazolol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7200
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9041
Similarity (based on MCS)0.6667
2D StructureNo image
SMILESc1ccc2c(c1)[nH]c1cccc(OCC3CO3)c12
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+0.9946
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.5062
P-glycoprotein SubstrateNon-substrate0.6865
P-glycoprotein InhibitorNon-inhibitor0.7046
Non-inhibitor0.8132
Renal Organic Cation TransporterNon-inhibitor0.6256
Distribution
Subcellular localizationMitochondria0.5969
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8578
CYP450 2D6 SubstrateNon-substrate0.7089
CYP450 3A4 SubstrateNon-substrate0.6252
CYP450 1A2 InhibitorInhibitor0.8959
CYP450 2C9 InhibitorNon-inhibitor0.5306
CYP450 2D6 InhibitorNon-inhibitor0.5535
CYP450 2C19 InhibitorInhibitor0.7596
CYP450 3A4 InhibitorNon-inhibitor0.6786
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8324
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8186
Non-inhibitor0.8138
AMES ToxicityAMES toxic0.8877
CarcinogensNon-carcinogens0.9289
Fish ToxicityHigh FHMT0.9279
Tetrahymena Pyriformis ToxicityHigh TPT0.9030
Honey Bee ToxicityHigh HBT0.6347
BiodegradationNot ready biodegradable0.9943
Acute Oral ToxicityIII0.7488
Carcinogenicity (Three-class)Warning0.3860

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4157LogS
Caco-2 Permeability1.3857LogPapp, cm/s
Rat Acute Toxicity2.0168LD50, mol/kg
Fish Toxicity0.8747pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4890pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link