Guanidinium benzoate (Predicted)

Basic Info

FADB-China IDP0017
Molecular NameGuanidinium benzoate
Basis for prediction Benzoic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8750
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9565
Similarity (based on MCS)0.6923
2D StructureNo image
SMILESN=C(N)N.O=C(O)c1ccccc1
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+0.7427
Human Intestinal AbsorptionHIA+0.9528
Caco-2 PermeabilityCaco2-0.5878
P-glycoprotein SubstrateNon-substrate0.7567
P-glycoprotein InhibitorNon-inhibitor0.9897
Non-inhibitor0.9822
Renal Organic Cation TransporterNon-inhibitor0.7954
Distribution
Subcellular localizationMitochondria0.6811
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7920
CYP450 2D6 SubstrateNon-substrate0.7863
CYP450 3A4 SubstrateNon-substrate0.8552
CYP450 1A2 InhibitorNon-inhibitor0.9701
CYP450 2C9 InhibitorNon-inhibitor0.9485
CYP450 2D6 InhibitorNon-inhibitor0.9653
CYP450 2C19 InhibitorNon-inhibitor0.9846
CYP450 3A4 InhibitorNon-inhibitor0.9520
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9957
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9829
Non-inhibitor0.9857
AMES ToxicityNon AMES toxic0.9203
CarcinogensNon-carcinogens0.7910
Fish ToxicityLow FHMT0.6215
Tetrahymena Pyriformis ToxicityHigh TPT0.9116
Honey Bee ToxicityLow HBT0.6584
BiodegradationNot ready biodegradable0.5925
Acute Oral ToxicityIII0.4089
Carcinogenicity (Three-class)Non-required0.7139

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.9422LogS
Caco-2 Permeability0.6326LogPapp, cm/s
Rat Acute Toxicity1.9117LD50, mol/kg
Fish Toxicity2.6088pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1923pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link