Natural Product: ENC000289

NPs Basic Information

Download MOL File
Name
2-Methylbutanoic acid
Molecular Formula C5H10O2
IUPAC Name*
2-methylbutanoic acid
SMILES
CCC(C)C(=O)O
InChI
InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChIKey
WLAMNBDJUVNPJU-UHFFFAOYSA-N
Synonyms
2-Methylbutanoic acid; 2-METHYLBUTYRIC ACID; 116-53-0; DL-2-Methylbutyric acid; Butanoic acid, 2-methyl-; Ethylmethylacetic acid; Methylbutyric acid; Methylethylacetic acid; 2-Methyl butyric acid; 2-Methybutyric acid; Active valeric acid; 600-07-7; Butyric acid, 2-methyl-; Carbomer 934; alpha-Methylbutyric acid; (+/-)-2-Methylbutyric acid; 2-methyl-butanoic acid; FEMA No. 2695; Butanoic acid, methyl-; alpha-methyl butyric Acid; NSC 7304; 2-methyl-butyric acid; PX7ZNN5GXK; .alpha.-Methylbutyric acid; 9007-16-3; CHEBI:37070; NSC-7304; DSSTox_CID_1621; DSSTox_RID_76241; DSSTox_GSID_21621; Valeric acid, active; Methylbutyricacid; 2-Methylbutyric acid (VAN); CAS-116-53-0; Carbopol 934; Carbopol 974P; 2-Methylbutyric acid (natrual); (+)-2-methylbutanoic acid; UNII-PX7ZNN5GXK; EINECS 204-145-2; EINECS 209-982-7; (1)-2-Methylbutyric acid; BRN 1098537; AI3-24202; MFCD09029093; Ethylmethylacetate; 2-Ethylpropionate; 2-Methyl Butyrate; 2-METHYLBUTANOIC ACID (DL); Methyl butyric acid; 2-Methylbutanoicacid; MFCD00002669; DL-2-Methylbutyrate; 2-Ethylpropionic acid; D-2-Methyl Butyrate; D-2-Methylbutyricacid; DL-2-Methy Butyrate; DL-2-Methylbutyricacid; ethyl methyl acetic acid; butane-2-carboxylic acid; rac-2-methylbutanoic acid; D-2-Methyl Butyric acid; DL-2-Methy Butyric acid; 2-METHYLBUTYRICACID; (+/-)-2-Methylbutyrate; EC 204-145-2; SCHEMBL49960; 2-Methyl-Butyric Acid Anion; 2-Methylbutyric acid, 98%; Nat. 2-Methyl Butyric Acid; (RS)-2-methyl-butyric acid; 4-02-00-00889 (Beilstein Handbook Reference); MLS001055480; Carbomer 934 [USAN:NF]; CHEMBL1160012; DTXSID5021621; NSC7304; (.+/-.)-2-Methylbutanoic acid; HMS2270O06; 2-METHYLBUTYRIC ACID, DL-; 2-METHYLBUTYRIC ACID [FCC]; 2-METHYLBUTYRIC ACID [FHFI]; NATURAL 2-METHYLBUTYRIC ACID; Tox21_201807; Tox21_303584; LMFA01020072; 2-Methylbutyric acid, >=98%, FG; Butanoic acid, 2-methyl-, (+ -); DL-.ALPHA.-METHYLBUTYRIC ACID; AKOS000121120; AKOS016843247; CS-W001942; SB47880; NCGC00090971-01; NCGC00090971-02; NCGC00257513-01; NCGC00259356-01; 2-Methylbutyric acid, analytical standard; AM802977; SMR000112113; SY115833; DB-003300; FT-0604458; FT-0605255; FT-0608333; FT-0671578; FT-0671579; M0181; EN300-27063; C18319; Q209433; (+/-)-2-Methylbutyric acid natural, >=98%, FG; J-509893; (+/-)-2-Methylbutyric acid, natural, >=98%, FG; F0001-0289; Z237374874
CAS 116-53-0
PubChem CID 8314
ChEMBL ID CHEMBL1160012
*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: Methyl-branched fatty aci

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: 102.13 ALogp: 1.2
HBD: 1 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 7 QED Weighted: 0.574

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.65 MDCK Permeability: 0.00009950
Pgp-inhibitor: 0 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.971 Plasma Protein Binding (PPB): 43.15%
Volume Distribution (VD): 0.37 Fu: 52.39%

ADMET: Metabolism

CYP1A2-inhibitor: 0.026 CYP1A2-substrate: 0.33
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.278
CYP2C9-inhibitor: 0.006 CYP2C9-substrate: 0.814
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.19
CYP3A4-inhibitor: 0.01 CYP3A4-substrate: 0.069

ADMET: Excretion

Clearance (CL): 6.575 Half-life (T1/2): 0.81

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.101
Drug-inuced Liver Injury (DILI): 0.056 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.199 Maximum Recommended Daily Dose: 0.01
Skin Sensitization: 0.179 Carcinogencity: 0.047
Eye Corrosion: 0.985 Eye Irritation: 0.994
Respiratory Toxicity: 0.199
*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.