AC-(D)PHE-PRO-BOROLYS-OH (Predicted)

Basic Info

FADB-China IDP1233
Molecular NameAC-(D)PHE-PRO-BOROLYS-OH
Basis for prediction Calcium benzoate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7679
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9442
Similarity (based on MCS)0.7838
2D StructureNo image
SMILESCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCCCN)B(O)O
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-0.7737
Human Intestinal AbsorptionHIA-0.7542
Caco-2 PermeabilityCaco2-0.7529
P-glycoprotein SubstrateSubstrate0.7491
P-glycoprotein InhibitorNon-inhibitor0.9315
Non-inhibitor0.9870
Renal Organic Cation TransporterNon-inhibitor0.8588
Distribution
Subcellular localizationMitochondria0.6208
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7548
CYP450 2D6 SubstrateNon-substrate0.7591
CYP450 3A4 SubstrateNon-substrate0.6421
CYP450 1A2 InhibitorNon-inhibitor0.8980
CYP450 2C9 InhibitorNon-inhibitor0.8581
CYP450 2D6 InhibitorNon-inhibitor0.9067
CYP450 2C19 InhibitorNon-inhibitor0.7789
CYP450 3A4 InhibitorNon-inhibitor0.8286
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9754
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9017
Non-inhibitor0.7050
AMES ToxicityNon AMES toxic0.7122
CarcinogensNon-carcinogens0.8601
Fish ToxicityHigh FHMT0.7162
Tetrahymena Pyriformis ToxicityHigh TPT0.9629
Honey Bee ToxicityLow HBT0.8583
BiodegradationNot ready biodegradable0.8795
Acute Oral ToxicityIII0.6749
Carcinogenicity (Three-class)Non-required0.6161

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3090LogS
Caco-2 Permeability-0.8343LogPapp, cm/s
Rat Acute Toxicity2.2297LD50, mol/kg
Fish Toxicity1.9524pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2594pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link