NPs Basic Information

Name
2-Hydroxy-3-methylbutyric acid
Molecular Formula C5H10O3
IUPAC Name*
2-hydroxy-3-methylbutanoic acid
SMILES
CC(C)C(C(=O)O)O
InChI
InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
InChIKey
NGEWQZIDQIYUNV-UHFFFAOYSA-N
Synonyms
2-Hydroxy-3-methylbutyric acid; 2-Hydroxy-3-methylbutanoic acid; 4026-18-0; 2-Hydroxyisovaleric acid; L-Valic acid; alpha-hydroxyisovaleric acid; D-Valic acid; 2-Oxyisovaleric acid; 600-37-3; Butanoic acid, 2-hydroxy-3-methyl-; 3-Methyl-2-hydroxybutyric acid; DL-2-Hydroxyisovaleric acid; DL-2-Hydroxy-3-methylbutanoic acid; 2-Hydroxyisopentanoic acid; 02X1W97FWN; 2-Oxyisovalerate; CHEBI:60645; 2-Hydroxyisovalerate; L-alpha-Hydroxyisovaleric acid; NSC-227884; A-hydroxyisovalerate; 2-Hydroxyisopentanoate; alpha-hydroxyisovalerate; DL-a-hydroxyisovalerate; DL-2-Hydroxyisovalerate; DL-alpha-hydroxyisovalerate; 2-Hydroxy-3-methylbutyrate; 3-Methyl-2-hydroxybutyrate; DL-2-Hydroxy-3-methylbutanoate; NSC 227884; UNII-02X1W97FWN; MFCD00066442; EINECS 209-994-2; EINECS 223-697-5; (1)-2-Hydroxy-3-methylbutyric acid; NSC227884; (+/-)-2-Hydroxy-3-methylbutyric acid; A-hydroxyisovaleric acid; DL-a-hydroxyisovaleric acid; SCHEMBL43434; (RS)-2-hydroxyisovaleric acid; 2-Hydroxy-3-methylbutanoicacid; DL-alpha-hydroxyisovaleric acid; ( inverted exclamation markA)-2-Hydroxyisopentanoic Acid; CHEMBL1162479; NGEWQZIDQIYUNV-UHFFFAOYSA-; 2-Hydroxy-3-methyl butyric acid; DTXSID10863305; 3-methyl-2-oxidanyl-butanoic acid; 2-Hydroxy-3-methylbutanoic acid #; AMY22056; BCP33333; BCP33335; D-ALPHA-HYDROXYISOVALERICACID; LMFA01050478; MFCD00004242; s6098; .ALPHA.-HYDROXYISOVALERIC ACID; AKOS000278106; AKOS016182980; 2-Hydroxy-3-methylbutyric acid, 99%; AB88448; CS-W008150; HY-W008150; (+/-)-2-HYDROXYISOVALERIC ACID; DL-.ALPHA.-HYDROXYISOVALERIC ACID; AS-12349; SY041974; (+/-)-2-HYDROXYISOPENTANOIC ACID; Butanoic acid,2-hydroxy-3-methyl-,(2R)-; BUTYRIC ACID, 2-HYDROXY-3-METHYL-; DB-021168; FT-0635106; FT-0659220; FT-0691710; (+/-)-.ALPHA.-HYDROXYISOVALERIC ACID; 2-Methylpyridine-4-boronic?acid?pinacol?ester; EN300-115018; F19720; 026H180; A825017; W-106368; Q27104874; (R)-2-Hydroxyisovaleric acid;D-alpha-Hydroxyisovaleric acid
CAS 4026-18-0
PubChem CID 99823
ChEMBL ID CHEMBL1162479
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acids and conjugate
          • Direct Parent: Hydroxy fatty acids

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: 118.13 ALogp: 0.5
HBD: 2 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 0
Heavy Atoms: 8 QED Weighted: 0.554

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.635 MDCK Permeability: 0.00185664
Pgp-inhibitor: 0 Pgp-substrate: 0.268
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.035
30% Bioavailability (F30%): 0.02

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.522 Plasma Protein Binding (PPB): 27.42%
Volume Distribution (VD): 1.102 Fu: 74.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.02 CYP1A2-substrate: 0.413
CYP2C19-inhibitor: 0.02 CYP2C19-substrate: 0.819
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.113
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.212
CYP3A4-inhibitor: 0.005 CYP3A4-substrate: 0.138

ADMET: Excretion

Clearance (CL): 3.383 Half-life (T1/2): 0.875

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.193
Drug-inuced Liver Injury (DILI): 0.804 AMES Toxicity: 0.31
Rat Oral Acute Toxicity: 0.054 Maximum Recommended Daily Dose: 0.162
Skin Sensitization: 0.49 Carcinogencity: 0.225
Eye Corrosion: 0.028 Eye Irritation: 0.985
Respiratory Toxicity: 0.396
*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.