Natural Product: ENC001381

NPs Basic Information

Download MOL File
Name
4-Methyl-6-nitroquinolin-2-ol
Molecular Formula C10H8N2O3
IUPAC Name*
4-methyl-6-nitro-1H-quinolin-2-one
SMILES
CC1=CC(=O)NC2=C1C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H8N2O3/c1-6-4-10(13)11-9-3-2-7(12(14)15)5-8(6)9/h2-5H,1H3,(H,11,13)
InChIKey
QBBNQTCDZWMPAH-UHFFFAOYSA-N
Synonyms
4-methyl-6-nitroquinolin-2-ol; 90771-17-8; 4-methyl-6-nitro-1H-quinolin-2-one; 4-Methyl-6-nitro-2(1H)-quinolinone; 2-Hydroxy-4-methyl-6-nitroquinoline; CBMicro_033436; Cambridge id 5796050; Oprea1_082474; Oprea1_318868; SCHEMBL5909911; CHEMBL1886151; DTXSID80346059; ALBB-005438; ZINC9461262; BBL013251; MFCD01014320; STK503410; STK736439; 4-methyl-6-nitroquinolin-2(1H)-one; AKOS000264872; AKOS003388296; SB68740; NCGC00188260-01; 4-Methyl-6-nitro-2(1H)-quinolinone #; VS-03721; BIM-0033578.P001; BB 0260320; CS-0257735; 1,2-dihydro-4-methyl-6-nitro-2-oxo quinoline; 1,2-Dihydro-4-methyl-6-nitro-2-oxoquinoline; D84402; EN300-6763387; 4-METHYL-6-NITRO-1,2-DIHYDROQUINOLIN-2-ONE; Z57464802
CAS 90771-17-8
PubChem CID 609262
ChEMBL ID CHEMBL1886151
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Quinolines and derivative
        • Subclass: Nitroquinolines and deriv
          • Direct Parent: Nitroquinolines and deriv

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: 204.18 ALogp: 1.1
HBD: 1 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 74.9 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.572

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.646 MDCK Permeability: 0.00009520
Pgp-inhibitor: 0 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.404 Plasma Protein Binding (PPB): 88.69%
Volume Distribution (VD): 0.607 Fu: 6.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.967 CYP1A2-substrate: 0.865
CYP2C19-inhibitor: 0.311 CYP2C19-substrate: 0.084
CYP2C9-inhibitor: 0.057 CYP2C9-substrate: 0.706
CYP2D6-inhibitor: 0.058 CYP2D6-substrate: 0.482
CYP3A4-inhibitor: 0.066 CYP3A4-substrate: 0.146

ADMET: Excretion

Clearance (CL): 5.385 Half-life (T1/2): 0.431

ADMET: Toxicity

hERG Blockers: 0.04 Human Hepatotoxicity (H-HT): 0.573
Drug-inuced Liver Injury (DILI): 0.906 AMES Toxicity: 0.981
Rat Oral Acute Toxicity: 0.177 Maximum Recommended Daily Dose: 0.728
Skin Sensitization: 0.92 Carcinogencity: 0.885
Eye Corrosion: 0.062 Eye Irritation: 0.968
Respiratory Toxicity: 0.95
*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.