Natural Product: ENC001267

NPs Basic Information

Download MOL File
Name
1-Nitro-1-deoxy-d-glycero-l-mannoheptitol
Molecular Formula C7H15NO8
IUPAC Name*
7-nitroheptane-1,2,3,4,5,6-hexol
SMILES
C(C(C(C(C(C(CO)O)O)O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C7H15NO8/c9-2-4(11)6(13)7(14)5(12)3(10)1-8(15)16/h3-7,9-14H,1-2H2
InChIKey
PCNAHKWQSJSICA-UHFFFAOYSA-N
Synonyms
1-Nitro-1-deoxy-d-glycero-l-mannoheptitol; 1-Deoxy-1-nitroheptitol #
CAS NA
PubChem CID 552036
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbohydrates and carbohy
          • Direct Parent: Monosaccharides

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: 241.2 ALogp: -3.7
HBD: 6 HBA: 8
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 167.0 Aromatic Rings: 0
Heavy Atoms: 16 QED Weighted: 0.192

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.343 MDCK Permeability: 0.00183675
Pgp-inhibitor: 0.002 Pgp-substrate: 0.38
Human Intestinal Absorption (HIA): 0.936 20% Bioavailability (F20%): 0.054
30% Bioavailability (F30%): 0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.715 Plasma Protein Binding (PPB): 12.11%
Volume Distribution (VD): 0.451 Fu: 70.15%

ADMET: Metabolism

CYP1A2-inhibitor: 0.008 CYP1A2-substrate: 0.017
CYP2C19-inhibitor: 0.013 CYP2C19-substrate: 0.059
CYP2C9-inhibitor: 0.001 CYP2C9-substrate: 0.203
CYP2D6-inhibitor: 0 CYP2D6-substrate: 0.158
CYP3A4-inhibitor: 0.003 CYP3A4-substrate: 0.003

ADMET: Excretion

Clearance (CL): 1.489 Half-life (T1/2): 0.688

ADMET: Toxicity

hERG Blockers: 0.068 Human Hepatotoxicity (H-HT): 0.432
Drug-inuced Liver Injury (DILI): 0.033 AMES Toxicity: 0.083
Rat Oral Acute Toxicity: 0.046 Maximum Recommended Daily Dose: 0.007
Skin Sensitization: 0.038 Carcinogencity: 0.011
Eye Corrosion: 0.003 Eye Irritation: 0.017
Respiratory Toxicity: 0.046
*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.