Natural Product: ENC001914

NPs Basic Information

Download MOL File
Name
Oxime-, methoxy-phenyl-_
Molecular Formula C8H9NO2
IUPAC Name*
methyl (Z)-N-hydroxybenzenecarboximidate
SMILES
CO/C(=N\O)/C1=CC=CC=C1
InChI
InChI=1S/C8H9NO2/c1-11-8(9-10)7-5-3-2-4-6-7/h2-6,10H,1H3/b9-8-
InChIKey
HUYDCTLGGLCUTE-HJWRWDBZSA-N
Synonyms
Oxime-, methoxy-phenyl-_; SCHEMBL8530447; DTXSID301016724; methyl N-hydroxybenzenecarboximidate; Methyl N-hydroxybenzenecarboximidoate #; methyl (z)-N-hydroxybenzenecarboximidate; 67160-14-9
CAS 67160-14-9
PubChem CID 9602988
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Benzene and substituted d

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: 151.16 ALogp: 2.0
HBD: 1 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 41.8 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.288

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.621 MDCK Permeability: 0.00002790
Pgp-inhibitor: 0 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.013
30% Bioavailability (F30%): 0.039

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.955 Plasma Protein Binding (PPB): 83.43%
Volume Distribution (VD): 1.829 Fu: 13.12%

ADMET: Metabolism

CYP1A2-inhibitor: 0.961 CYP1A2-substrate: 0.377
CYP2C19-inhibitor: 0.745 CYP2C19-substrate: 0.32
CYP2C9-inhibitor: 0.266 CYP2C9-substrate: 0.825
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.199
CYP3A4-inhibitor: 0.026 CYP3A4-substrate: 0.218

ADMET: Excretion

Clearance (CL): 4.324 Half-life (T1/2): 0.698

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.904
Drug-inuced Liver Injury (DILI): 0.598 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.102 Maximum Recommended Daily Dose: 0.039
Skin Sensitization: 0.306 Carcinogencity: 0.116
Eye Corrosion: 0.839 Eye Irritation: 0.992
Respiratory Toxicity: 0.037
*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.