Natural Product: ENC001368

NPs Basic Information

Download MOL File
Name
5-Hydroxy-1,3-dimethyl-1,3-dihydro-2H-indol-2-one
Molecular Formula C10H11NO2
IUPAC Name*
5-hydroxy-1,3-dimethyl-3H-indol-2-one
SMILES
CC1C2=C(C=CC(=C2)O)N(C1=O)C
InChI
InChI=1S/C10H11NO2/c1-6-8-5-7(12)3-4-9(8)11(2)10(6)13/h3-6,12H,1-2H3
InChIKey
YQPARKFXCYFIBD-UHFFFAOYSA-N
Synonyms
1010-68-0; 5-hydroxy-1,3-dimethyl-3H-indol-2-one; 5-Hydroxy-1,3-dimethyl-1,3-dihydro-2H-indol-2-one; 5-HYDROXY-1,3-DIMETHYL-2-INDOLINONE; 5-Hydroxy-1,3-dimethylindolin-2-one; 1,3-Dihydro-5-hydroxy-1,3-dimethyl-2H-indol-2-one; FOMBLINZ-15; SCHEMBL948429; 1,3-dimethyl-5-hydroxy-oxindole; DTXSID60344977; AKOS015909551; (+/-) 1,3-Dimethyl-5-hydroxy-oxindole; 010H680; AE-848/01470040; Indole-2-one, 2,3-dihydro-5-hydroxy-1,3-dimethyl-; 2H-Indol-2-one,1,3-dihydro-5-hydroxy-1,3-dimethyl-; 5-Hydroxy-1,3-dimethyl-1,3-dihydro-2H-indol-2-one #
CAS 1010-68-0
PubChem CID 600894
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Indoles 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: 177.2 ALogp: 1.2
HBD: 1 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 2
Heavy Atoms: 13 QED Weighted: 0.658

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.829 MDCK Permeability: 0.00001680
Pgp-inhibitor: 0.002 Pgp-substrate: 0.123
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.025
30% Bioavailability (F30%): 0.072

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.336 Plasma Protein Binding (PPB): 91.20%
Volume Distribution (VD): 0.773 Fu: 4.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.922 CYP1A2-substrate: 0.907
CYP2C19-inhibitor: 0.07 CYP2C19-substrate: 0.231
CYP2C9-inhibitor: 0.057 CYP2C9-substrate: 0.83
CYP2D6-inhibitor: 0.16 CYP2D6-substrate: 0.865
CYP3A4-inhibitor: 0.052 CYP3A4-substrate: 0.211

ADMET: Excretion

Clearance (CL): 11.714 Half-life (T1/2): 0.874

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.18
Drug-inuced Liver Injury (DILI): 0.102 AMES Toxicity: 0.396
Rat Oral Acute Toxicity: 0.262 Maximum Recommended Daily Dose: 0.766
Skin Sensitization: 0.492 Carcinogencity: 0.838
Eye Corrosion: 0.161 Eye Irritation: 0.961
Respiratory Toxicity: 0.351
*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.