Natural Product: ENC000980

NPs Basic Information

Download MOL File
Name
Pestalotin
Molecular Formula C11H18O4
IUPAC Name*
(2S)-2-[(1S)-1-hydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one
SMILES
CCCC[C@@H]([C@@H]1CC(=CC(=O)O1)OC)O
InChI
InChI=1S/C11H18O4/c1-3-4-5-9(12)10-6-8(14-2)7-11(13)15-10/h7,9-10,12H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKey
YFIMUDXPJZVJJO-UWVGGRQHSA-N
Synonyms
Pestalotin; 34565-32-7; (+/-)-Pestalotin; (2S)-2-[(1S)-1-hydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one; (-)-pestalotin; C11H18O4; (2S)-2-((1S)-1-Hydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one; 6-(1-hydroxypentyl)-4-methoxy-5,6-dihydro-2H-pyran-2-one; ACon1_001546; DTXSID20956075; CHEBI:182798; ZINC5821894; (6S)-6-[(1S)-1-Hydroxypentyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one; NCGC00180394-01; HY-119328; CS-0067052; BRD-K86217670-001-01-9; NCGC00180394-02!(2S)-2-[(1S)-1-hydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one
CAS 34565-32-7
PubChem CID 182201
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Dihydropyranones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Physi-Chem Properties

Molecular Weight: 214.26 ALogp: 1.6
HBD: 1 HBA: 4
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 55.8 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.71

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.55 MDCK Permeability: 0.00004520
Pgp-inhibitor: 0.152 Pgp-substrate: 0.098
Human Intestinal Absorption (HIA): 0.022 20% Bioavailability (F20%): 0.161
30% Bioavailability (F30%): 0.979

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.735 Plasma Protein Binding (PPB): 34.39%
Volume Distribution (VD): 0.635 Fu: 52.02%

ADMET: Metabolism

CYP1A2-inhibitor: 0.133 CYP1A2-substrate: 0.301
CYP2C19-inhibitor: 0.088 CYP2C19-substrate: 0.836
CYP2C9-inhibitor: 0.045 CYP2C9-substrate: 0.229
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.304
CYP3A4-inhibitor: 0.074 CYP3A4-substrate: 0.305

ADMET: Excretion

Clearance (CL): 12.753 Half-life (T1/2): 0.864

ADMET: Toxicity

hERG Blockers: 0.03 Human Hepatotoxicity (H-HT): 0.322
Drug-inuced Liver Injury (DILI): 0.206 AMES Toxicity: 0.076
Rat Oral Acute Toxicity: 0.556 Maximum Recommended Daily Dose: 0.822
Skin Sensitization: 0.966 Carcinogencity: 0.499
Eye Corrosion: 0.902 Eye Irritation: 0.954
Respiratory Toxicity: 0.768
*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.