NPs Basic Information

Name
Pestaloporinate F
Molecular Formula C17H26O5
IUPAC Name*
[2a,5-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl]acetate
SMILES
CC(=O)OC1CC2(C)C(O)C=CC2(CO)C2CC(C)(C)C12O
InChI
InChI=1S/C17H26O5/c1-10(19)22-13-8-15(4)12(20)5-6-16(15,9-18)11-7-14(2,3)17(11,13)21/h5-6,11-13,18,20-21H,7-9H2,1-4H3/t11-,12?,13+,15-,16+,17-/m1/s1
InChIKey
FBCKZULQEBGDTA-CUUBYFSSSA-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: Alcohols and polyols
          • Direct Parent: Tertiary alcohols

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: 310.39 ALogp: 1.0
HBD: 3 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.531

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.925 MDCK Permeability: 0.00014977
Pgp-inhibitor: 0.001 Pgp-substrate: 0.022
Human Intestinal Absorption (HIA): 0.108 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.98 Plasma Protein Binding (PPB): 41.19%
Volume Distribution (VD): 0.936 Fu: 57.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.116
CYP2C19-inhibitor: 0.01 CYP2C19-substrate: 0.736
CYP2C9-inhibitor: 0.008 CYP2C9-substrate: 0.286
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.247
CYP3A4-inhibitor: 0.133 CYP3A4-substrate: 0.25

ADMET: Excretion

Clearance (CL): 2.843 Half-life (T1/2): 0.336

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.144
Drug-inuced Liver Injury (DILI): 0.032 AMES Toxicity: 0.031
Rat Oral Acute Toxicity: 0.744 Maximum Recommended Daily Dose: 0.201
Skin Sensitization: 0.04 Carcinogencity: 0.478
Eye Corrosion: 0.003 Eye Irritation: 0.013
Respiratory Toxicity: 0.067
*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.