Hexoprenaline (Predicted)

Basic Info

FADB-China IDP1551
Molecular NameHexoprenaline
Basis for prediction Colterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4487
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8800
Similarity (based on MCS)0.4375
2D StructureNo image
SMILESOc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O
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-0.9155
Human Intestinal AbsorptionHIA+0.8902
Caco-2 PermeabilityCaco2-0.7278
P-glycoprotein SubstrateSubstrate0.7928
P-glycoprotein InhibitorNon-inhibitor0.8376
Non-inhibitor0.5813
Renal Organic Cation TransporterNon-inhibitor0.6701
Distribution
Subcellular localizationMitochondria0.8395
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7985
CYP450 2D6 SubstrateNon-substrate0.7830
CYP450 3A4 SubstrateNon-substrate0.6214
CYP450 1A2 InhibitorNon-inhibitor0.7502
CYP450 2C9 InhibitorNon-inhibitor0.9260
CYP450 2D6 InhibitorNon-inhibitor0.8092
CYP450 2C19 InhibitorNon-inhibitor0.9280
CYP450 3A4 InhibitorNon-inhibitor0.7863
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9393
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.5412
Inhibitor0.7675
AMES ToxicityNon AMES toxic0.7534
CarcinogensNon-carcinogens0.9346
Fish ToxicityHigh FHMT0.8601
Tetrahymena Pyriformis ToxicityHigh TPT0.9338
Honey Bee ToxicityLow HBT0.6966
BiodegradationNot ready biodegradable0.6718
Acute Oral ToxicityIII0.6717
Carcinogenicity (Three-class)Non-required0.7667

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.5297LogS
Caco-2 Permeability0.2189LogPapp, cm/s
Rat Acute Toxicity2.0680LD50, mol/kg
Fish Toxicity1.8328pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0056pIGC50, ug/L

References

TitleData Sources
Source DrugBank,
PubChem LinkURL Link