Natural Product: ENC000333

NPs Basic Information

Download MOL File
Name
Pinonic acid
Molecular Formula C10H16O3
IUPAC Name*
2-(3-acetyl-2,2-dimethylcyclobutyl)acetic acid
SMILES
CC(=O)C1CC(C1(C)C)CC(=O)O
InChI
InChI=1S/C10H16O3/c1-6(11)8-4-7(5-9(12)13)10(8,2)3/h7-8H,4-5H2,1-3H3,(H,12,13)
InChIKey
SIZDUQQDBXJXLQ-UHFFFAOYSA-N
Synonyms
Pinonic acid; 473-72-3; 2-(3-acetyl-2,2-dimethylcyclobutyl)acetic acid; 61826-55-9; cis-Pinonic acid; Cyclobutaneacetic acid, 3-acetyl-2,2-dimethyl-; NSC29469; NSC609391; NSC 29469; Cyclobutaneacetic acid,2-dimethyl-; cis-3-Acetyl-2,2-dimethylcyclobutylacetic acid; EINECS 207-471-3; AI3-19190; 3-ACETYL-2,2-DIMETHYLCYCLOBUTANEACETIC ACID; (+) Pinonic acid; (+)-Pinonic acid; SCHEMBL611079; DTXSID60874123; NSC46248; NSC96748; NSC 45643; NSC-29469; NSC-46248; NSC-96748; AKOS004120644; NSC-609391; SB45648; CS-0345782; EN300-296222; (3-acetyl-2,2-dimethyl-cyclobutyl)-acetic acid
CAS 473-72-3
PubChem CID 10130
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Ketones

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: 184.23 ALogp: 1.0
HBD: 1 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 54.4 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.732

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.002 MDCK Permeability: 0.00008630
Pgp-inhibitor: 0.005 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.395 Plasma Protein Binding (PPB): 49.70%
Volume Distribution (VD): 0.2 Fu: 51.43%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.107
CYP2C19-inhibitor: 0.011 CYP2C19-substrate: 0.287
CYP2C9-inhibitor: 0.02 CYP2C9-substrate: 0.981
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.312
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.137

ADMET: Excretion

Clearance (CL): 13.93 Half-life (T1/2): 0.71

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.12
Drug-inuced Liver Injury (DILI): 0.035 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.046 Maximum Recommended Daily Dose: 0.141
Skin Sensitization: 0.173 Carcinogencity: 0.051
Eye Corrosion: 0.993 Eye Irritation: 0.983
Respiratory Toxicity: 0.722
*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.