Natural Product: ENC000845

NPs Basic Information

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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

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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: 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:

*Note: the compound similarity was calculated by RDKIT.