Natural Product: ENC000018

NPs Basic Information

Download MOL File
Name
Butyric Acid
Molecular Formula C4H8O2
IUPAC Name*
butanoic acid
SMILES
CCCC(=O)O
InChI
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKey
FERIUCNNQQJTOY-UHFFFAOYSA-N
Synonyms
butyric acid; butanoic acid; 107-92-6; n-Butyric acid; n-Butanoic acid; propylformic acid; ethylacetic acid; 1-propanecarboxylic acid; Butanic acid; butyrate; 1-Butyric acid; Buttersaeure; butanoate; Butyric acid (natural); Kyselina maselna; Propanecarboxylic acid; Buttersaeure [German]; 1-butanoic acid; FEMA No. 2221; FEMA Number 2221; Kyselina maselna [Czech]; CCRIS 6552; HSDB 940; butoic acid; 2-butanoate; NSC 8415; MFCD00002814; UN2820; AI3-15306; C4:0; CH3-[CH2]2-COOH; 40UIR9Q29H; 67254-79-9; CHEBI:30772; NSC8415; butanate; propylformate; NSC-8415; Butyrate sodium; 1-butanoate; propanecarboxylate; 1-butyrate; Butyric acid [UN2820] [Corrosive]; Sodium n-butyrate; 1-propanecarboxylate; DSSTox_CID_1515; DSSTox_RID_76192; DSSTox_GSID_21515; BUA; acide butyrique; CAS-107-92-6; Butyric Acid (Normal); EINECS 203-532-3; BRN 0906770; UNII-40UIR9Q29H; sodium-butyrate; acide butanoique; Honey robber; Butyricum acidum; ethyl acetic acid; 1ugp; 3umq; butanoic acid, 4; Nat. Butyric Acid; TNFa + NaBut; Butyrate, sodium salt; Butyric acid [UN2820] [Corrosive]; BUTYRIC_ACID; n-C3H7COOH; TNFa + Sodium Butyrate; Butyric acid, >=99%; NORMAL BUTYRIC ACID; bmse000402; BUTYRIC ACID [MI]; EC 203-532-3; NATURAL BUTYRIC ACID; NCIMech_000707; BUTYRIC ACID [FCC]; WLN: QV3; BUTYRIC ACID [HSDB]; BUTYRIC ACID [INCI]; BUTYRIC ACID [VANDF]; 4-02-00-00779 (Beilstein Handbook Reference); CHEMBL14227; BUTYRIC ACID [WHO-DD]; Butyric acid, >=99%, FG; N-BUTYRIC ACID [FHFI]; GTPL1059; BUTYRICUM ACIDUM [HPUS]; DTXSID8021515; BDBM26109; Butyric acid, analytical standard; Bio1_000444; Bio1_000933; Bio1_001422; N-butyric acid, ethyl acetic acid; ZINC895132; STR06290; Tox21_202382; Tox21_300164; CCG-35836; LMFA01010004; STL169349; AKOS000118961; DB03568; UN 2820; NCGC00247914-01; NCGC00247914-02; NCGC00247914-05; NCGC00253919-01; NCGC00259931-01; BP-21420; NCI60_001424; Butyric acid, natural, >=99%, FCC, FG; B0754; FT-0623295; FT-0686717; Butyric acid 1000 microg/mL in Acetonitrile; Butyric acid, SAJ special grade, >=99.5%; EN300-21334; C00246; Q193213; W-108732; BRD-K05878375-236-02-4; 9B27B3D0-9643-40EC-9A5F-7CA1A6ED7F9F; F2191-0094; Z104495380; butanoic acid, butanic acid, n-butyric acid, ethylacetic acid, propylformic acid, 1-propanecarboxylic acid
CAS 107-92-6
PubChem CID 264
ChEMBL ID CHEMBL14227
*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: Straight chain fatty acid

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 88.11 ALogp: 0.8
HBD: 1 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 6 QED Weighted: 0.552

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.807 MDCK Permeability: 0.00026024
Pgp-inhibitor: 0.002 Pgp-substrate: 0.019
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.887 Plasma Protein Binding (PPB): 43.11%
Volume Distribution (VD): 0.245 Fu: 63.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.029 CYP1A2-substrate: 0.23
CYP2C19-inhibitor: 0.027 CYP2C19-substrate: 0.136
CYP2C9-inhibitor: 0.006 CYP2C9-substrate: 0.93
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.24
CYP3A4-inhibitor: 0.009 CYP3A4-substrate: 0.045

ADMET: Excretion

Clearance (CL): 7.386 Half-life (T1/2): 0.832

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.075
Drug-inuced Liver Injury (DILI): 0.059 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.154 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.213 Carcinogencity: 0.11
Eye Corrosion: 0.986 Eye Irritation: 0.993
Respiratory Toxicity: 0.046
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000315 0.565 D0EP8X 0.435
ENC000058 0.529 D06VNK 0.400
ENC000643 0.500 D0M8AB 0.368
ENC000677 0.500 D0Y7ZD 0.357
ENC000445 0.458 D0R3QY 0.357
ENC000030 0.448 D04CRL 0.353
ENC000656 0.435 D0FD0H 0.345
ENC000639 0.435 D0O4GY 0.345
ENC000735 0.407 D00ENY 0.333
ENC000263 0.406 D0Y3KG 0.323
*Note: the compound similarity was calculated by RDKIT.