Propane-1,3-diyl bis(4-aminobenzoate) (Predicted)

Basic Info

FADB-China IDP2436
Molecular NamePropane-1,3-diyl bis(4-aminobenzoate)
Basis for prediction Benzocaine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5378
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8657
Similarity (based on MCS)0.5217
2D StructureNo image
SMILESNc1ccc(C(=O)OCCCOC(=O)c2ccc(N)cc2)cc1
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+0.9413
Human Intestinal AbsorptionHIA+0.5483
Caco-2 PermeabilityCaco2-0.5812
P-glycoprotein SubstrateNon-substrate0.6964
P-glycoprotein InhibitorNon-inhibitor0.7943
Non-inhibitor0.8643
Renal Organic Cation TransporterNon-inhibitor0.7841
Distribution
Subcellular localizationMitochondria0.7532
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8766
CYP450 2D6 SubstrateNon-substrate0.8939
CYP450 3A4 SubstrateNon-substrate0.7513
CYP450 1A2 InhibitorNon-inhibitor0.6432
CYP450 2C9 InhibitorInhibitor0.5083
CYP450 2D6 InhibitorNon-inhibitor0.7443
CYP450 2C19 InhibitorInhibitor0.5404
CYP450 3A4 InhibitorNon-inhibitor0.5168
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5344
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9566
Non-inhibitor0.8802
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.7293
Fish ToxicityHigh FHMT0.8949
Tetrahymena Pyriformis ToxicityHigh TPT0.9736
Honey Bee ToxicityLow HBT0.8032
BiodegradationNot ready biodegradable0.7838
Acute Oral ToxicityIII0.5536
Carcinogenicity (Three-class)Non-required0.4797

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0782LogS
Caco-2 Permeability0.6272LogPapp, cm/s
Rat Acute Toxicity1.6882LD50, mol/kg
Fish Toxicity0.3289pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9298pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link