Arformoterol Tartrate (Predicted)

Basic Info

FADB-China IDP0065
Molecular NameArformoterol Tartrate
Basis for prediction Arformoterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8731
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8891
Similarity (based on MCS)0.7143
2D StructureNo image
SMILESCOc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.O=C(O)C(O)C(O)C(=O)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-0.9284
Human Intestinal AbsorptionHIA-0.5845
Caco-2 PermeabilityCaco2-0.7585
P-glycoprotein SubstrateSubstrate0.7503
P-glycoprotein InhibitorNon-inhibitor0.8116
Non-inhibitor0.7401
Renal Organic Cation TransporterNon-inhibitor0.9266
Distribution
Subcellular localizationNucleus0.4879
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7343
CYP450 2D6 SubstrateNon-substrate0.8420
CYP450 3A4 SubstrateSubstrate0.5107
CYP450 1A2 InhibitorNon-inhibitor0.8503
CYP450 2C9 InhibitorNon-inhibitor0.8856
CYP450 2D6 InhibitorNon-inhibitor0.5157
CYP450 2C19 InhibitorNon-inhibitor0.5232
CYP450 3A4 InhibitorNon-inhibitor0.9385
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9345
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9848
Non-inhibitor0.7725
AMES ToxicityNon AMES toxic0.8283
CarcinogensNon-carcinogens0.9004
Fish ToxicityHigh FHMT0.9725
Tetrahymena Pyriformis ToxicityHigh TPT0.9817
Honey Bee ToxicityLow HBT0.8017
BiodegradationNot ready biodegradable0.9883
Acute Oral ToxicityIII0.7080
Carcinogenicity (Three-class)Non-required0.7158

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3944LogS
Caco-2 Permeability-0.1943LogPapp, cm/s
Rat Acute Toxicity2.3946LD50, mol/kg
Fish Toxicity0.7384pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5002pIGC50, ug/L

References

TitleData Sources
Source National Health Commission of the People's Republic of China
PubChem LinkURL Link