Natural Product: ENC000256

NPs Basic Information

Download MOL File
Name
4-Methoxybutan-1-ol
Molecular Formula C5H12O2
IUPAC Name*
4-methoxybutan-1-ol
SMILES
COCCCCO
InChI
InChI=1S/C5H12O2/c1-7-5-3-2-4-6/h6H,2-5H2,1H3
InChIKey
KOVAQMSVARJMPH-UHFFFAOYSA-N
Synonyms
4-Methoxybutan-1-ol; 111-32-0; 4-METHOXY-1-BUTANOL; 1-Butanol, 4-methoxy-; Dowanol BMAT; Dowanol bm; Butylene glycol methyl ether; 4-Methoxybutyl alcohol; 1,4-Butanediol Monomethyl Ether; 4-Methoxybutanol; Butylene glycol monomethyl ether; NSC 245191; AH4W8HA8JH; Tetramethylene Glycol Monomethyl Ether; NSC-245191; Dowanal BMAT; 4-Methoxybutanol-1; EINECS 203-858-6; BRN 1732309; 4-methoxy-butan-1-ol; UNII-AH4W8HA8JH; SCHEMBL23986; WLN: Q4O1; DTXSID50149438; BCP23225; ZINC1765882; BBL100500; MFCD00040437; NSC245191; STL554294; AKOS005254381; WT82446; MS-20025; DB-002112; AM20080057; B2402; CS-0150179; FT-0656133; EN300-42852; D78159; Q-103486; Z431605254
CAS 111-32-0
PubChem CID 8107
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Ethers
          • Direct Parent: Dialkyl ethers

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: 104.15 ALogp: 0.1
HBD: 1 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 29.5 Aromatic Rings: 0
Heavy Atoms: 7 QED Weighted: 0.534

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.193 MDCK Permeability: 0.00004230
Pgp-inhibitor: 0 Pgp-substrate: 0.047
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.017
30% Bioavailability (F30%): 0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.393 Plasma Protein Binding (PPB): 8.41%
Volume Distribution (VD): 0.891 Fu: 88.41%

ADMET: Metabolism

CYP1A2-inhibitor: 0.032 CYP1A2-substrate: 0.859
CYP2C19-inhibitor: 0.019 CYP2C19-substrate: 0.649
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.095
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.13
CYP3A4-inhibitor: 0.005 CYP3A4-substrate: 0.185

ADMET: Excretion

Clearance (CL): 7.324 Half-life (T1/2): 0.768

ADMET: Toxicity

hERG Blockers: 0.044 Human Hepatotoxicity (H-HT): 0.042
Drug-inuced Liver Injury (DILI): 0.027 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.029 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.626 Carcinogencity: 0.359
Eye Corrosion: 0.902 Eye Irritation: 0.989
Respiratory Toxicity: 0.024
*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
ENC000139 0.522 D01QLH 0.323
ENC000255 0.407 D0EP8X 0.276
ENC000017 0.391 D03CHT 0.231
ENC000049 0.375 D07SUG 0.222
ENC000355 0.346 D03HFG 0.212
ENC000317 0.343 D0C1QZ 0.200
ENC000897 0.333 D0MM8N 0.197
ENC000776 0.323 D0AY9Q 0.196
ENC000274 0.293 D0FD0H 0.194
ENC003693 0.286 D00AMQ 0.190
*Note: the compound similarity was calculated by RDKIT.