(2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol (Predicted)

Basic Info

FADB-China IDP1827
Molecular Name(2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol
Basis for prediction Pindolol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6575
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8851
Similarity (based on MCS)0.8182
2D StructureNo image
SMILESCC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12
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+0.6556
Human Intestinal AbsorptionHIA+0.9959
Caco-2 PermeabilityCaco2+0.8412
P-glycoprotein SubstrateSubstrate0.7237
P-glycoprotein InhibitorNon-inhibitor0.8004
Non-inhibitor0.8340
Renal Organic Cation TransporterNon-inhibitor0.7467
Distribution
Subcellular localizationMitochondria0.8153
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7967
CYP450 2D6 SubstrateSubstrate0.8770
CYP450 3A4 SubstrateNon-substrate0.6474
CYP450 1A2 InhibitorNon-inhibitor0.6390
CYP450 2C9 InhibitorNon-inhibitor0.8298
CYP450 2D6 InhibitorInhibitor0.7052
CYP450 2C19 InhibitorNon-inhibitor0.7971
CYP450 3A4 InhibitorNon-inhibitor0.6076
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5795
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9435
Inhibitor0.7179
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.9337
Fish ToxicityHigh FHMT0.9525
Tetrahymena Pyriformis ToxicityHigh TPT0.9363
Honey Bee ToxicityLow HBT0.5331
BiodegradationNot ready biodegradable0.9958
Acute Oral ToxicityII0.6422
Carcinogenicity (Three-class)Non-required0.6005

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9246LogS
Caco-2 Permeability0.9445LogPapp, cm/s
Rat Acute Toxicity2.9313LD50, mol/kg
Fish Toxicity1.4128pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2208pIGC50, ug/L

References

TitleData Sources
Source DrugBank, CAC Veterinary Drug,
PubChem LinkURL Link