Natural Product: ENC004240

NPs Basic Information

Download MOL File
Name
3,4,7-Trimethylisoquinoline-6,8-diol
Molecular Formula C12H13NO2
IUPAC Name*
3,4,7-trimethylisoquinoline-6,8-diol
SMILES
CC1=C(N=CC2=C(C(=C(C=C12)O)C)O)C
InChI
InChI=1S/C12H13NO2/c1-6-8(3)13-5-10-9(6)4-11(14)7(2)12(10)15/h4-5,14-15H,1-3H3
InChIKey
SKBAWFZTQMWMSY-UHFFFAOYSA-N
Synonyms
3,4,7-trimethylisoquinoline-6,8-diol
CAS NA
PubChem CID 155803974
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Isoquinolines and derivat
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Isoquinolines and derivat

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: 203.24 ALogp: 2.5
HBD: 2 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 53.4 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.69

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.738 MDCK Permeability: 0.00001530
Pgp-inhibitor: 0.006 Pgp-substrate: 0.07
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.915
30% Bioavailability (F30%): 0.971

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.183 Plasma Protein Binding (PPB): 94.98%
Volume Distribution (VD): 0.744 Fu: 4.20%

ADMET: Metabolism

CYP1A2-inhibitor: 0.962 CYP1A2-substrate: 0.945
CYP2C19-inhibitor: 0.049 CYP2C19-substrate: 0.434
CYP2C9-inhibitor: 0.047 CYP2C9-substrate: 0.578
CYP2D6-inhibitor: 0.177 CYP2D6-substrate: 0.809
CYP3A4-inhibitor: 0.095 CYP3A4-substrate: 0.252

ADMET: Excretion

Clearance (CL): 12.68 Half-life (T1/2): 0.664

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.199
Drug-inuced Liver Injury (DILI): 0.895 AMES Toxicity: 0.361
Rat Oral Acute Toxicity: 0.422 Maximum Recommended Daily Dose: 0.754
Skin Sensitization: 0.924 Carcinogencity: 0.436
Eye Corrosion: 0.023 Eye Irritation: 0.937
Respiratory Toxicity: 0.821
*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.