NPs Basic Information

Name
4-hydroxyphenethyl 3-oxo-2,3-dihydro-1H-pyrrolizine-2-carboxylate
Molecular Formula C16H15NO4
IUPAC Name*
2-(4-hydroxyphenyl)ethyl6-oxo-5,6a-dihydro-4H-cyclopenta[b]pyrrole-5-carboxylate
SMILES
O=C(OCCc1ccc(O)cc1)C1CC2=CC=NC2C1=O
InChI
InChI=1S/C16H15NO4/c18-12-3-1-10(2-4-12)6-8-21-16(20)13-9-11-5-7-17-14(11)15(13)19/h1-5,7,13-14,18H,6,8-9H2
InChIKey
HQXNCXPBAGIBOE-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Tyrosols and derivatives
          • Direct Parent: Tyrosols and derivatives

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 285.3 ALogp: 1.4
HBD: 1 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 76.0 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.678

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.766 MDCK Permeability: 0.00002110
Pgp-inhibitor: 0.006 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.096
30% Bioavailability (F30%): 0.592

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.189 Plasma Protein Binding (PPB): 61.90%
Volume Distribution (VD): 0.529 Fu: 47.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.948 CYP1A2-substrate: 0.294
CYP2C19-inhibitor: 0.94 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.637 CYP2C9-substrate: 0.927
CYP2D6-inhibitor: 0.667 CYP2D6-substrate: 0.741
CYP3A4-inhibitor: 0.638 CYP3A4-substrate: 0.226

ADMET: Excretion

Clearance (CL): 14.533 Half-life (T1/2): 0.871

ADMET: Toxicity

hERG Blockers: 0.116 Human Hepatotoxicity (H-HT): 0.192
Drug-inuced Liver Injury (DILI): 0.538 AMES Toxicity: 0.325
Rat Oral Acute Toxicity: 0.261 Maximum Recommended Daily Dose: 0.431
Skin Sensitization: 0.313 Carcinogencity: 0.446
Eye Corrosion: 0.004 Eye Irritation: 0.116
Respiratory Toxicity: 0.299
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.