2-Hydroxybenzaldehyde (Predicted)

Basic Info

FADB-China IDP1533
Molecular Name2-Hydroxybenzaldehyde
Basis for prediction Salicylic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7357
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESO=Cc1ccccc1O
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+0.9344
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.9351
P-glycoprotein SubstrateNon-substrate0.8033
P-glycoprotein InhibitorNon-inhibitor0.9458
Non-inhibitor0.9855
Renal Organic Cation TransporterNon-inhibitor0.8808
Distribution
Subcellular localizationMitochondria0.9067
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7932
CYP450 2D6 SubstrateNon-substrate0.8793
CYP450 3A4 SubstrateNon-substrate0.7523
CYP450 1A2 InhibitorNon-inhibitor0.6301
CYP450 2C9 InhibitorNon-inhibitor0.9801
CYP450 2D6 InhibitorNon-inhibitor0.9552
CYP450 2C19 InhibitorNon-inhibitor0.6464
CYP450 3A4 InhibitorNon-inhibitor0.9503
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8545
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9110
Non-inhibitor0.9747
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.8136
Fish ToxicityHigh FHMT0.7790
Tetrahymena Pyriformis ToxicityHigh TPT0.9663
Honey Bee ToxicityHigh HBT0.7680
BiodegradationReady biodegradable0.8515
Acute Oral ToxicityIII0.8407
Carcinogenicity (Three-class)Non-required0.6665

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.7978LogS
Caco-2 Permeability1.9293LogPapp, cm/s
Rat Acute Toxicity2.3639LD50, mol/kg
Fish Toxicity0.4870pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3241pIGC50, ug/L

References

TitleData Sources
Source OpenFoodTox, ToxCast & Tox21 Chemicals, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals
PubChem LinkURL Link