Natural Product: ENC005323

NPs Basic Information

Download MOL File
Name
1,2-Dihydrophenopyrrozin
Molecular Formula C13H13NO3
IUPAC Name*
2-hydroxy-1-(4-hydroxyphenyl)-5,6,7,8-tetrahydropyrrolizin-3-one
SMILES
O=C1C(O)=C(c2ccc(O)cc2)C2CCCN12
InChI
InChI=1S/C13H13NO3/c15-9-5-3-8(4-6-9)11-10-2-1-7-14(10)13(17)12(11)16/h3-6,10,15-16H,1-2,7H2/t10-/m0/s1
InChIKey
KFPFLSSRTQAZQF-JTQLQIEISA-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: Organoheterocyclic compou
      • Class: Pyrrolizines
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Pyrrolizines

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: 231.25 ALogp: 1.7
HBD: 2 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 60.8 Aromatic Rings: 3
Heavy Atoms: 17 QED Weighted: 0.779

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.856 MDCK Permeability: 0.00001560
Pgp-inhibitor: 0.005 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.972
30% Bioavailability (F30%): 0.904

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.064 Plasma Protein Binding (PPB): 94.26%
Volume Distribution (VD): 0.658 Fu: 4.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.869 CYP1A2-substrate: 0.128
CYP2C19-inhibitor: 0.179 CYP2C19-substrate: 0.058
CYP2C9-inhibitor: 0.533 CYP2C9-substrate: 0.806
CYP2D6-inhibitor: 0.635 CYP2D6-substrate: 0.737
CYP3A4-inhibitor: 0.438 CYP3A4-substrate: 0.195

ADMET: Excretion

Clearance (CL): 8.337 Half-life (T1/2): 0.848

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.132
Drug-inuced Liver Injury (DILI): 0.691 AMES Toxicity: 0.79
Rat Oral Acute Toxicity: 0.212 Maximum Recommended Daily Dose: 0.025
Skin Sensitization: 0.573 Carcinogencity: 0.891
Eye Corrosion: 0.003 Eye Irritation: 0.379
Respiratory Toxicity: 0.24
*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.