Alpha-N-Dichloroacetyl-P-Aminophenylserinol (Predicted)

Basic Info

FADB-China IDP1905
Molecular NameAlpha-N-Dichloroacetyl-P-Aminophenylserinol
Basis for prediction Chloramphenicol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8034
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8814
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESNc1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)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+0.9558
Human Intestinal AbsorptionHIA+0.9870
Caco-2 PermeabilityCaco2-0.5332
P-glycoprotein SubstrateNon-substrate0.7463
P-glycoprotein InhibitorNon-inhibitor0.9763
Non-inhibitor0.9529
Renal Organic Cation TransporterNon-inhibitor0.9353
Distribution
Subcellular localizationMitochondria0.5743
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8290
CYP450 2D6 SubstrateNon-substrate0.8306
CYP450 3A4 SubstrateNon-substrate0.7189
CYP450 1A2 InhibitorInhibitor0.5088
CYP450 2C9 InhibitorNon-inhibitor0.8458
CYP450 2D6 InhibitorNon-inhibitor0.8397
CYP450 2C19 InhibitorNon-inhibitor0.7045
CYP450 3A4 InhibitorNon-inhibitor0.6449
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8735
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9960
Non-inhibitor0.9424
AMES ToxicityNon AMES toxic0.5931
CarcinogensNon-carcinogens0.6791
Fish ToxicityLow FHMT0.8496
Tetrahymena Pyriformis ToxicityHigh TPT0.8229
Honey Bee ToxicityLow HBT0.8487
BiodegradationNot ready biodegradable0.5396
Acute Oral ToxicityIII0.7523
Carcinogenicity (Three-class)Non-required0.7682

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.1077LogS
Caco-2 Permeability0.8963LogPapp, cm/s
Rat Acute Toxicity2.2579LD50, mol/kg
Fish Toxicity1.7567pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2409pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link