Carvedilol (Predicted)

Basic Info

FADB-China IDP2107
Molecular NameCarvedilol
Basis for prediction Carazolol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7041
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8782
Similarity (based on MCS)0.6774
2D StructureNo image
SMILESCOc1ccccc1OCCNCC(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-0.6814
Human Intestinal AbsorptionHIA+0.9706
Caco-2 PermeabilityCaco2-0.6308
P-glycoprotein SubstrateSubstrate0.8552
P-glycoprotein InhibitorNon-inhibitor0.8729
Non-inhibitor0.6521
Renal Organic Cation TransporterNon-inhibitor0.5405
Distribution
Subcellular localizationMitochondria0.8060
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7517
CYP450 2D6 SubstrateSubstrate0.8918
CYP450 3A4 SubstrateSubstrate0.5408
CYP450 1A2 InhibitorInhibitor0.5240
CYP450 2C9 InhibitorNon-inhibitor0.8496
CYP450 2D6 InhibitorNon-inhibitor0.7274
CYP450 2C19 InhibitorNon-inhibitor0.5676
CYP450 3A4 InhibitorNon-inhibitor0.6352
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6048
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.5725
Inhibitor0.8889
AMES ToxicityNon AMES toxic0.8261
CarcinogensNon-carcinogens0.9692
Fish ToxicityHigh FHMT0.8787
Tetrahymena Pyriformis ToxicityHigh TPT0.9404
Honey Bee ToxicityLow HBT0.6813
BiodegradationNot ready biodegradable0.9630
Acute Oral ToxicityIII0.6658
Carcinogenicity (Three-class)Non-required0.6709

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3168LogS
Caco-2 Permeability0.2900LogPapp, cm/s
Rat Acute Toxicity2.4566LD50, mol/kg
Fish Toxicity1.7327pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1118pIGC50, ug/L

References

TitleData Sources
Source DrugBank,
PubChem LinkURL Link