3-chlorosalicylic acid (Predicted)

Basic Info

FADB-China IDP1539
Molecular Name3-chlorosalicylic acid
Basis for prediction Salicylic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5846
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7017
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESO=C(O)c1cccc(Cl)c1O
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