4 - Chlorsalicylsäure (Predicted)

Basic Info

FADB-China IDP1538
Molecular Name4 - Chlorsalicylsäure
Basis for prediction Salicylic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5846
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7767
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESO=C(O)c1ccc(Cl)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+0.7613
Human Intestinal AbsorptionHIA+0.9778
Caco-2 PermeabilityCaco2+0.8590
P-glycoprotein SubstrateNon-substrate0.7474
P-glycoprotein InhibitorNon-inhibitor0.9876
Non-inhibitor0.9964
Renal Organic Cation TransporterNon-inhibitor0.9156
Distribution
Subcellular localizationMitochondria0.8921
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8026
CYP450 2D6 SubstrateNon-substrate0.9179
CYP450 3A4 SubstrateNon-substrate0.7104
CYP450 1A2 InhibitorNon-inhibitor0.8410
CYP450 2C9 InhibitorNon-inhibitor0.7510
CYP450 2D6 InhibitorNon-inhibitor0.9291
CYP450 2C19 InhibitorNon-inhibitor0.8807
CYP450 3A4 InhibitorNon-inhibitor0.8276
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7852
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9494
Non-inhibitor0.9720
AMES ToxicityNon AMES toxic0.9472
CarcinogensNon-carcinogens0.8100
Fish ToxicityHigh FHMT0.9124
Tetrahymena Pyriformis ToxicityHigh TPT0.8330
Honey Bee ToxicityHigh HBT0.7124
BiodegradationNot ready biodegradable0.8104
Acute Oral ToxicityIII0.6398
Carcinogenicity (Three-class)Non-required0.6719

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8525LogS
Caco-2 Permeability1.1730LogPapp, cm/s
Rat Acute Toxicity2.5183LD50, mol/kg
Fish Toxicity0.9622pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0267pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link