Natural Product: ENC003024

NPs Basic Information

Download MOL File
Name
1-(3,5-Dihydroxyphenyl)-2-propanol
Molecular Formula C9H12O3
IUPAC Name*
5-(2-hydroxypropyl)benzene-1,3-diol
SMILES
CC(CC1=CC(=CC(=C1)O)O)O
InChI
InChI=1S/C9H12O3/c1-6(10)2-7-3-8(11)5-9(12)4-7/h3-6,10-12H,2H2,1H3
InChIKey
AIISKGPIMSRMOR-UHFFFAOYSA-N
Synonyms
Orcinotriol; 1-(3,5-Dihydroxyphenyl)-2-propanol; BS-1271
CAS NA
PubChem CID 85247152
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Phenylpropanes
          • Direct Parent: Phenylpropanes

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: 168.19 ALogp: 1.2
HBD: 3 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 60.7 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.626

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.567 MDCK Permeability: 0.00001490
Pgp-inhibitor: 0.001 Pgp-substrate: 0.231
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.983
30% Bioavailability (F30%): 0.978

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.084 Plasma Protein Binding (PPB): 40.47%
Volume Distribution (VD): 2.53 Fu: 61.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.772 CYP1A2-substrate: 0.518
CYP2C19-inhibitor: 0.102 CYP2C19-substrate: 0.102
CYP2C9-inhibitor: 0.053 CYP2C9-substrate: 0.938
CYP2D6-inhibitor: 0.256 CYP2D6-substrate: 0.663
CYP3A4-inhibitor: 0.143 CYP3A4-substrate: 0.208

ADMET: Excretion

Clearance (CL): 14.937 Half-life (T1/2): 0.888

ADMET: Toxicity

hERG Blockers: 0.038 Human Hepatotoxicity (H-HT): 0.109
Drug-inuced Liver Injury (DILI): 0.028 AMES Toxicity: 0.021
Rat Oral Acute Toxicity: 0.053 Maximum Recommended Daily Dose: 0.466
Skin Sensitization: 0.873 Carcinogencity: 0.026
Eye Corrosion: 0.125 Eye Irritation: 0.972
Respiratory Toxicity: 0.044
*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.