Benzaldehyde (Predicted)

Basic Info

FADB-China IDP1171
Molecular NameBenzaldehyde
Basis for prediction Benzoic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5926
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6944
Similarity (based on MCS)0.8889
2D StructureNo image
SMILESO=Cc1ccccc1
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+0.9804
Human Intestinal AbsorptionHIA+0.9958
Caco-2 PermeabilityCaco2+0.9380
P-glycoprotein SubstrateNon-substrate0.8186
P-glycoprotein InhibitorNon-inhibitor0.9787
Non-inhibitor0.9895
Renal Organic Cation TransporterNon-inhibitor0.8749
Distribution
Subcellular localizationMitochondria0.5620
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8232
CYP450 2D6 SubstrateNon-substrate0.9572
CYP450 3A4 SubstrateNon-substrate0.8312
CYP450 1A2 InhibitorNon-inhibitor0.6246
CYP450 2C9 InhibitorNon-inhibitor0.9741
CYP450 2D6 InhibitorNon-inhibitor0.9671
CYP450 2C19 InhibitorNon-inhibitor0.9492
CYP450 3A4 InhibitorNon-inhibitor0.9806
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8599
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9382
Non-inhibitor0.9805
AMES ToxicityNon AMES toxic0.9420
CarcinogensNon-carcinogens0.5921
Fish ToxicityHigh FHMT0.7412
Tetrahymena Pyriformis ToxicityHigh TPT0.9973
Honey Bee ToxicityHigh HBT0.7236
BiodegradationReady biodegradable0.7465
Acute Oral ToxicityIII0.8846
Carcinogenicity (Three-class)Non-required0.7143

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.1827LogS
Caco-2 Permeability2.1461LogPapp, cm/s
Rat Acute Toxicity1.9433LD50, mol/kg
Fish Toxicity0.9778pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0754pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link