Natural Product: ENC001283

NPs Basic Information

Download MOL File
Name
Cyclohexane, (2-nitro-2-propenyl)-
Molecular Formula C9H15NO2
IUPAC Name*
2-nitroprop-2-enylcyclohexane
SMILES
C=C(CC1CCCCC1)[N+](=O)[O-]
InChI
InChI=1S/C9H15NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h9H,1-7H2
InChIKey
DXHNHQIKLTZOQX-UHFFFAOYSA-N
Synonyms
1-Cyclohexyl-2-nitro-2-propene; (2-Nitro-2-propenyl)cyclohexane #; Cyclohexane, (2-nitro-2-propenyl)-
CAS NA
PubChem CID 557866
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic 1,3-dipolar compo
      • Class: Allyl-type 1,3-dipolar or
        • Subclass: Organic nitro compounds
          • Direct Parent: C-nitro compounds

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: 169.22 ALogp: 3.7
HBD: 0 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 45.8 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.479

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.457 MDCK Permeability: 0.00009530
Pgp-inhibitor: 0.001 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.929 Plasma Protein Binding (PPB): 76.04%
Volume Distribution (VD): 0.929 Fu: 24.16%

ADMET: Metabolism

CYP1A2-inhibitor: 0.912 CYP1A2-substrate: 0.739
CYP2C19-inhibitor: 0.944 CYP2C19-substrate: 0.524
CYP2C9-inhibitor: 0.661 CYP2C9-substrate: 0.895
CYP2D6-inhibitor: 0.086 CYP2D6-substrate: 0.415
CYP3A4-inhibitor: 0.165 CYP3A4-substrate: 0.157

ADMET: Excretion

Clearance (CL): 5.638 Half-life (T1/2): 0.401

ADMET: Toxicity

hERG Blockers: 0.03 Human Hepatotoxicity (H-HT): 0.512
Drug-inuced Liver Injury (DILI): 0.261 AMES Toxicity: 0.846
Rat Oral Acute Toxicity: 0.037 Maximum Recommended Daily Dose: 0.17
Skin Sensitization: 0.934 Carcinogencity: 0.925
Eye Corrosion: 0.768 Eye Irritation: 0.978
Respiratory Toxicity: 0.949
*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.