Chrysophanic acid (Predicted)

Basic Info

FADB-China IDP2687
Molecular NameChrysophanic acid
Basis for prediction Rhein
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8029
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8788
Similarity (based on MCS)0.9048
2D StructureNo image
SMILESCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=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+0.6546
Human Intestinal AbsorptionHIA+0.9942
Caco-2 PermeabilityCaco2+0.7477
P-glycoprotein SubstrateSubstrate0.5297
P-glycoprotein InhibitorNon-inhibitor0.9523
Non-inhibitor0.9381
Renal Organic Cation TransporterNon-inhibitor0.8967
Distribution
Subcellular localizationMitochondria0.8757
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7351
CYP450 2D6 SubstrateNon-substrate0.8971
CYP450 3A4 SubstrateNon-substrate0.6694
CYP450 1A2 InhibitorInhibitor0.9216
CYP450 2C9 InhibitorInhibitor0.8498
CYP450 2D6 InhibitorNon-inhibitor0.7178
CYP450 2C19 InhibitorNon-inhibitor0.6800
CYP450 3A4 InhibitorNon-inhibitor0.8146
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7417
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9434
Non-inhibitor0.9109
AMES ToxicityAMES toxic0.9497
CarcinogensNon-carcinogens0.8769
Fish ToxicityHigh FHMT0.9655
Tetrahymena Pyriformis ToxicityHigh TPT0.9844
Honey Bee ToxicityHigh HBT0.6915
BiodegradationNot ready biodegradable0.8205
Acute Oral ToxicityII0.4970
Carcinogenicity (Three-class)Non-required0.5154

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.1234LogS
Caco-2 Permeability0.9244LogPapp, cm/s
Rat Acute Toxicity2.9132LD50, mol/kg
Fish Toxicity-0.3839pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.3243pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link