Natural Product: ENC001521

NPs Basic Information

Download MOL File
Name
4'-Benzyloxy Carvedilol
Molecular Formula C31H32N2O5
IUPAC Name*
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxy-4-phenylmethoxyphenoxy)ethylamino]propan-2-ol
SMILES
COC1=C(C=CC(=C1)OCC2=CC=CC=C2)OCCNCC(COC3=CC=CC4=C3C5=CC=CC=C5N4)O
InChI
InChI=1S/C31H32N2O5/c1-35-30-18-24(37-20-22-8-3-2-4-9-22)14-15-28(30)36-17-16-32-19-23(34)21-38-29-13-7-12-27-31(29)25-10-5-6-11-26(25)33-27/h2-15,18,23,32-34H,16-17,19-21H2,1H3
InChIKey
WFGLUJVTGHMGCX-UHFFFAOYSA-N
Synonyms
4'-Benzyloxy Carvedilol; 887352-95-6; 1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxy-4-phenylmethoxyphenoxy)ethylamino]propan-2-ol; 4'-BENZYLOXY-CARVEDILOL; DTXSID50412119; AKOS030255688; FT-0662880; FT-0662881; FT-0662991; 4 inverted exclamation mark -Benzyloxy Carvedilol
CAS 887352-95-6
PubChem CID 5235392
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Carbazoles
          • Direct Parent: Carbazoles

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: 512.6 ALogp: 5.7
HBD: 3 HBA: 6
Rotatable Bonds: 13 Lipinski's rule of five: Rejected
Polar Surface Area: 85.0 Aromatic Rings: 5
Heavy Atoms: 38 QED Weighted: 0.179

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.683 MDCK Permeability: 0.00001190
Pgp-inhibitor: 0.978 Pgp-substrate: 0.988
Human Intestinal Absorption (HIA): 0.038 20% Bioavailability (F20%): 0.962
30% Bioavailability (F30%): 0.858

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.489 Plasma Protein Binding (PPB): 98.43%
Volume Distribution (VD): 0.938 Fu: 0.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.917 CYP1A2-substrate: 0.894
CYP2C19-inhibitor: 0.879 CYP2C19-substrate: 0.638
CYP2C9-inhibitor: 0.306 CYP2C9-substrate: 0.827
CYP2D6-inhibitor: 0.971 CYP2D6-substrate: 0.954
CYP3A4-inhibitor: 0.958 CYP3A4-substrate: 0.903

ADMET: Excretion

Clearance (CL): 9.154 Half-life (T1/2): 0.221

ADMET: Toxicity

hERG Blockers: 0.959 Human Hepatotoxicity (H-HT): 0.895
Drug-inuced Liver Injury (DILI): 0.057 AMES Toxicity: 0.592
Rat Oral Acute Toxicity: 0.019 Maximum Recommended Daily Dose: 0.917
Skin Sensitization: 0.932 Carcinogencity: 0.507
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.806
*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.