Mabuterol (Predicted)

Basic Info

FADB-China IDP0117
Molecular NameMabuterol
Basis for prediction Mapenterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8571
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9667
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1
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+0.9078
Human Intestinal AbsorptionHIA+0.9912
Caco-2 PermeabilityCaco2+0.5183
P-glycoprotein SubstrateSubstrate0.5455
P-glycoprotein InhibitorNon-inhibitor0.8058
Non-inhibitor0.9526
Renal Organic Cation TransporterNon-inhibitor0.9150
Distribution
Subcellular localizationMitochondria0.6900
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8293
CYP450 2D6 SubstrateNon-substrate0.6922
CYP450 3A4 SubstrateNon-substrate0.5840
CYP450 1A2 InhibitorNon-inhibitor0.8601
CYP450 2C9 InhibitorNon-inhibitor0.8651
CYP450 2D6 InhibitorNon-inhibitor0.8998
CYP450 2C19 InhibitorNon-inhibitor0.8411
CYP450 3A4 InhibitorNon-inhibitor0.8252
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5087
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9354
Non-inhibitor0.8067
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.5355
Fish ToxicityHigh FHMT0.9270
Tetrahymena Pyriformis ToxicityHigh TPT0.9974
Honey Bee ToxicityLow HBT0.7389
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6687
Carcinogenicity (Three-class)Non-required0.5738

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2158LogS
Caco-2 Permeability1.0642LogPapp, cm/s
Rat Acute Toxicity2.6765LD50, mol/kg
Fish Toxicity1.2141pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4533pIGC50, ug/L

References

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