NPs Basic Information

Name
(Z)-5-amino-5-(1,1,2-trihydroxybuta-1,3-dienyloxy)pentane-6,7,8,9-tetraol
Molecular Formula C9H17NO8
IUPAC Name*
5-amino-5-(3,4,4-trihydroxybuta-1,3-dienoxy)pentane-1,2,3,4-tetrol
SMILES
NC(OC=CC(O)=C(O)O)C(O)C(O)C(O)CO
InChI
InChI=1S/C9H17NO8/c10-8(7(15)6(14)5(13)3-11)18-2-1-4(12)9(16)17/h1-2,5-8,11-17H,3,10H2/b2-1-
InChIKey
IMLHWKNCMCBWQO-UPHRSURJSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbohydrates and carbohy
          • Direct Parent: Pentoses

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: 267.23 ALogp: -2.3
HBD: 8 HBA: 9
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 176.9 Aromatic Rings: 0
Heavy Atoms: 18 QED Weighted: 0.152

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.291 MDCK Permeability: 0.00171652
Pgp-inhibitor: 0.001 Pgp-substrate: 0.532
Human Intestinal Absorption (HIA): 0.98 20% Bioavailability (F20%): 0.966
30% Bioavailability (F30%): 0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.766 Plasma Protein Binding (PPB): 15.01%
Volume Distribution (VD): 0.395 Fu: 76.35%

ADMET: Metabolism

CYP1A2-inhibitor: 0.006 CYP1A2-substrate: 0.011
CYP2C19-inhibitor: 0.016 CYP2C19-substrate: 0.042
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.104
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.118
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.006

ADMET: Excretion

Clearance (CL): 1.709 Half-life (T1/2): 0.76

ADMET: Toxicity

hERG Blockers: 0.145 Human Hepatotoxicity (H-HT): 0.096
Drug-inuced Liver Injury (DILI): 0.046 AMES Toxicity: 0.051
Rat Oral Acute Toxicity: 0.003 Maximum Recommended Daily Dose: 0.001
Skin Sensitization: 0.043 Carcinogencity: 0.003
Eye Corrosion: 0.003 Eye Irritation: 0.013
Respiratory Toxicity: 0.045
*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.