Mangosteen (Predicted)

Basic Info

FADB-China IDP1086
Molecular NameMangosteen
Basis for prediction Acetic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5333
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.3077
2D StructureNo image
SMILESCC(=O)O.CC(=O)O.O.O.O.O.[Co]
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+0.8837
Human Intestinal AbsorptionHIA+0.8171
Caco-2 PermeabilityCaco2-0.6710
P-glycoprotein SubstrateNon-substrate0.7753
P-glycoprotein InhibitorNon-inhibitor0.9844
Non-inhibitor0.9803
Renal Organic Cation TransporterNon-inhibitor0.9635
Distribution
Subcellular localizationMitochondria0.7994
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8255
CYP450 2D6 SubstrateNon-substrate0.9262
CYP450 3A4 SubstrateNon-substrate0.7598
CYP450 1A2 InhibitorNon-inhibitor0.9772
CYP450 2C9 InhibitorNon-inhibitor0.9355
CYP450 2D6 InhibitorNon-inhibitor0.9538
CYP450 2C19 InhibitorNon-inhibitor0.9800
CYP450 3A4 InhibitorNon-inhibitor0.9684
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9929
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9892
Non-inhibitor0.9832
AMES ToxicityNon AMES toxic0.9527
CarcinogensCarcinogens 0.5556
Fish ToxicityHigh FHMT0.6081
Tetrahymena Pyriformis ToxicityLow TPT0.9732
Honey Bee ToxicityHigh HBT0.6732
BiodegradationReady biodegradable0.7439
Acute Oral ToxicityIII0.7553
Carcinogenicity (Three-class)Non-required0.8163

ADMET -- Regression

Model Value Unit
Aqueous solubility0.1801LogS
Caco-2 Permeability0.3854LogPapp, cm/s
Rat Acute Toxicity1.7582LD50, mol/kg
Fish Toxicity2.4011pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.9565pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link