Natural Product: ENC001516

NPs Basic Information

Download MOL File
Name
4-Hydroxy-4-(3-pyridyl)-butanoate
Molecular Formula C9H10NO3-
IUPAC Name*
4-hydroxy-4-pyridin-3-ylbutanoate
SMILES
C1=CC(=CN=C1)C(CCC(=O)[O-])O
InChI
InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13)/p-1
InChIKey
STZOZPPVGWNSMC-UHFFFAOYSA-M
Synonyms
4-hydroxy-4-(3-pyridyl)-butanoate; gamma-(3-pyridyl)-gamma-hydroxybutyric acid; 1-(3-Pyridyl)-1-butanol-4-carboxylic Acid Na+/NH4+ Salt
CAS NA
PubChem CID 4394792
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyridines and derivatives
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Pyridines 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: 180.18 ALogp: 0.5
HBD: 1 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 73.2 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.711

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.566 MDCK Permeability: 0.00002560
Pgp-inhibitor: 0.001 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.176 20% Bioavailability (F20%): 0.037
30% Bioavailability (F30%): 0.918

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.425 Plasma Protein Binding (PPB): 19.80%
Volume Distribution (VD): 0.385 Fu: 74.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.439
CYP2C19-inhibitor: 0.025 CYP2C19-substrate: 0.074
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.924
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.209
CYP3A4-inhibitor: 0.016 CYP3A4-substrate: 0.093

ADMET: Excretion

Clearance (CL): 3.89 Half-life (T1/2): 0.732

ADMET: Toxicity

hERG Blockers: 0.035 Human Hepatotoxicity (H-HT): 0.13
Drug-inuced Liver Injury (DILI): 0.301 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.029 Maximum Recommended Daily Dose: 0.671
Skin Sensitization: 0.466 Carcinogencity: 0.124
Eye Corrosion: 0.005 Eye Irritation: 0.442
Respiratory Toxicity: 0.035
*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.