Synephrine (Predicted)

Basic Info

FADB-China IDP1765
Molecular NameSynephrine
Basis for prediction Octopamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7568
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9171
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCNCC(O)c1ccc(O)cc1
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-0.9115
Human Intestinal AbsorptionHIA+0.9943
Caco-2 PermeabilityCaco2-0.7294
P-glycoprotein SubstrateSubstrate0.5308
P-glycoprotein InhibitorNon-inhibitor0.9527
Non-inhibitor0.9109
Renal Organic Cation TransporterNon-inhibitor0.8560
Distribution
Subcellular localizationMitochondria0.4885
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7882
CYP450 2D6 SubstrateNon-substrate0.7756
CYP450 3A4 SubstrateNon-substrate0.6946
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9646
CYP450 2D6 InhibitorNon-inhibitor0.9230
CYP450 2C19 InhibitorNon-inhibitor0.9088
CYP450 3A4 InhibitorNon-inhibitor0.8580
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9594
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.5164
Non-inhibitor0.8717
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.8841
Fish ToxicityLow FHMT0.7263
Tetrahymena Pyriformis ToxicityLow TPT0.7327
Honey Bee ToxicityLow HBT0.5135
BiodegradationReady biodegradable0.7647
Acute Oral ToxicityII0.7473
Carcinogenicity (Three-class)Non-required0.7329

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.9173LogS
Caco-2 Permeability0.4563LogPapp, cm/s
Rat Acute Toxicity2.6480LD50, mol/kg
Fish Toxicity2.2077pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.1828pIGC50, ug/L

References

TitleData Sources
Source National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals
PubChem LinkURL Link