Thiopropazate (Predicted)

Basic Info

FADB-China IDP1842
Molecular NameThiopropazate
Basis for prediction Chlorpromazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6915
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8850
Similarity (based on MCS)0.5938
2D StructureNo image
SMILESCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)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+0.9779
Human Intestinal AbsorptionHIA+0.9804
Caco-2 PermeabilityCaco2+0.5727
P-glycoprotein SubstrateSubstrate0.8336
P-glycoprotein InhibitorInhibitor0.8969
Inhibitor0.7848
Renal Organic Cation TransporterInhibitor0.5989
Distribution
Subcellular localizationLysosome0.4704
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7619
CYP450 2D6 SubstrateNon-substrate0.6056
CYP450 3A4 SubstrateNon-substrate0.5126
CYP450 1A2 InhibitorInhibitor0.7497
CYP450 2C9 InhibitorNon-inhibitor0.6261
CYP450 2D6 InhibitorInhibitor0.7317
CYP450 2C19 InhibitorInhibitor0.6870
CYP450 3A4 InhibitorNon-inhibitor0.6222
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8952
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8844
Inhibitor0.6767
AMES ToxicityNon AMES toxic0.8060
CarcinogensNon-carcinogens0.9161
Fish ToxicityHigh FHMT0.9717
Tetrahymena Pyriformis ToxicityHigh TPT0.9871
Honey Bee ToxicityLow HBT0.8482
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityII0.4787
Carcinogenicity (Three-class)Non-required0.6260

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.6377LogS
Caco-2 Permeability0.9650LogPapp, cm/s
Rat Acute Toxicity2.7670LD50, mol/kg
Fish Toxicity1.3383pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7863pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link