Natural Product: ENC000845

NPs Basic Information

Download MOL File
Name
3-(N-Benzyl-N-methylamino)-1,2-propanediol
Molecular Formula C11H17NO2
IUPAC Name*
3-[benzyl(methyl)amino]propane-1,2-diol
SMILES
CN(CC1=CC=CC=C1)CC(CO)O
InChI
InChI=1S/C11H17NO2/c1-12(8-11(14)9-13)7-10-5-3-2-4-6-10/h2-6,11,13-14H,7-9H2,1H3
InChIKey
HGPHYOVGIFFHJB-UHFFFAOYSA-N
Synonyms
60278-98-0; 3-(N-Benzyl-N-methylamino)-1,2-propanediol; 3-(Benzyl(methyl)amino)propane-1,2-diol; 3-[benzyl(methyl)amino]propane-1,2-diol; EINECS 262-144-2; 3-(N-Benzyl-N-methylamino)propane-1,2-diol; SCHEMBL721952; DTXSID30975691; AKOS017262085; 3-(Benzylmethylamino)-1,2-propanediol; BS-52056; 3-[Benzyl(methyl)amino]-1,2-propanediol #; CS-0162910; FT-0729422; E77175; 1,2-Propanediol, 3-[methyl(phenylmethyl)amino]-; 3-(N-benzyl-N-Methylamino)-1,2-propanediol, AldrichCPR
CAS 60278-98-0
PubChem CID 108434
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Phenylmethylamines
          • Direct Parent: Phenylmethylamines

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: 195.26 ALogp: 0.5
HBD: 2 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 43.7 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.732

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.909 MDCK Permeability: 0.00102705
Pgp-inhibitor: 0 Pgp-substrate: 0.057
Human Intestinal Absorption (HIA): 0.522 20% Bioavailability (F20%): 0.124
30% Bioavailability (F30%): 0.815

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.313 Plasma Protein Binding (PPB): 14.43%
Volume Distribution (VD): 2.933 Fu: 79.56%

ADMET: Metabolism

CYP1A2-inhibitor: 0.108 CYP1A2-substrate: 0.121
CYP2C19-inhibitor: 0.031 CYP2C19-substrate: 0.928
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.077
CYP2D6-inhibitor: 0.117 CYP2D6-substrate: 0.779
CYP3A4-inhibitor: 0.004 CYP3A4-substrate: 0.573

ADMET: Excretion

Clearance (CL): 10.402 Half-life (T1/2): 0.77

ADMET: Toxicity

hERG Blockers: 0.079 Human Hepatotoxicity (H-HT): 0.189
Drug-inuced Liver Injury (DILI): 0.038 AMES Toxicity: 0.177
Rat Oral Acute Toxicity: 0.287 Maximum Recommended Daily Dose: 0.015
Skin Sensitization: 0.328 Carcinogencity: 0.095
Eye Corrosion: 0.023 Eye Irritation: 0.067
Respiratory Toxicity: 0.798
*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
ENC001005 0.628 D0R0UJ 0.553
ENC002915 0.528 D05OIS 0.476
ENC000128 0.477 D05BMG 0.426
ENC000014 0.476 D0T3LF 0.426
ENC000173 0.457 D0S2UG 0.418
ENC000217 0.444 D0J2MJ 0.411
ENC000203 0.442 D0P6UB 0.400
ENC001819 0.440 D0P9AC 0.388
ENC004815 0.418 D0R1CR 0.385
ENC000205 0.409 D0U0RZ 0.380
*Note: the compound similarity was calculated by RDKIT.