Natural Product: ENC000686

NPs Basic Information

Download MOL File
Name
3-Buten-1-ol
Molecular Formula C4H8O
IUPAC Name*
but-3-en-1-ol
SMILES
C=CCCO
InChI
InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2
InChIKey
ZSPTYLOMNJNZNG-UHFFFAOYSA-N
Synonyms
3-Buten-1-ol; 627-27-0; but-3-en-1-ol; Allylcarbinol; 3-Butenyl alcohol; 1-Buten-4-ol; Vinylethyl alcohol; 3-Butene-1-OL; CH2=CHCH2CH2OH; BUTEN-(3)-O1-(L); 3-Buten-1-O1; 3DB2KRM1I9; NSC-60194; Homoallyl Alcohol; 25086-71-9; 1-Hydroxy-3-butene; NSC 60194; UNII-3DB2KRM1I9; 3-butenol; hydroxy-3-butene; 3-butene-ol; 3-buten-ol; EINECS 210-991-3; MFCD00002959; AI3-30545; 3-Buten-1-ol, 96%; CH2=CH(CH2)2OH; DTXSID2060836; 4-Hydroxybutane-1,2-diylradical; CHEBI:193941; AMY14291; BCP23015; NSC60194; ZINC1530356; AKOS000121865; AB00288; DB-000892; 3-Buten-1-ol, purum, >=98.0% (GC); B0236; CS-0008447; FT-0615263; EN300-28907; P16638; Q27257071; F0001-1684
CAS 627-27-0
PubChem CID 69389
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Primary alcohols

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: 72.11 ALogp: 0.6
HBD: 1 HBA: 1
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 5 QED Weighted: 0.481

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.197 MDCK Permeability: 0.00005340
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.813
30% Bioavailability (F30%): 0.981

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.996 Plasma Protein Binding (PPB): 41.46%
Volume Distribution (VD): 1.056 Fu: 76.00%

ADMET: Metabolism

CYP1A2-inhibitor: 0.127 CYP1A2-substrate: 0.54
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.667
CYP2C9-inhibitor: 0.006 CYP2C9-substrate: 0.407
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.425
CYP3A4-inhibitor: 0.013 CYP3A4-substrate: 0.224

ADMET: Excretion

Clearance (CL): 8.412 Half-life (T1/2): 0.87

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.034
Drug-inuced Liver Injury (DILI): 0.014 AMES Toxicity: 0.038
Rat Oral Acute Toxicity: 0.429 Maximum Recommended Daily Dose: 0.03
Skin Sensitization: 0.819 Carcinogencity: 0.07
Eye Corrosion: 0.985 Eye Irritation: 0.996
Respiratory Toxicity: 0.472
*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
ENC000639 0.409 D0Z5BC 0.225
ENC000453 0.273 D0BQ8Y 0.208
ENC000647 0.243 D0R3QY 0.200
ENC000460 0.242 D03MZQ 0.200
ENC000017 0.238 D0C1QZ 0.200
ENC000463 0.238 D0EP8X 0.192
ENC001165 0.235 D00AMQ 0.188
ENC001154 0.229 D09KDV 0.167
ENC004479 0.222 D0X2IE 0.167
ENC000455 0.222 D0C6OQ 0.149
*Note: the compound similarity was calculated by RDKIT.