Natural Product: ENC000955

NPs Basic Information

Download MOL File
Name
Stemphol
Molecular Formula C15H24O2
IUPAC Name*
2-butyl-5-pentylbenzene-1,3-diol
SMILES
CCCCCC1=CC(=C(C(=C1)O)CCCC)O
InChI
InChI=1S/C15H24O2/c1-3-5-7-8-12-10-14(16)13(9-6-4-2)15(17)11-12/h10-11,16-17H,3-9H2,1-2H3
InChIKey
CZZVTNRWOQFMEU-UHFFFAOYSA-N
Synonyms
Stemphol; 2-butyl-5-pentylbenzene-1,3-diol; 70680-20-5; 2-butyl-5-pentylresorcinol; 50982-33-7; 2(or 5)-Butyl-5(or 2)-phenyl-1,3-benzenediol; SCHEMBL18782422; DTXSID10198982; CHEBI:182211; ZINC1730183; NSC179487; NSC-179487; AS-58877; W19548; 1,3-Benzenediol, 2(or 5)-butyl-5(or 2)-phenyl-; NCGC00384855-01!2-butyl-5-pentylbenzene-1,3-diol
CAS 50982-33-7
PubChem CID 170949
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Benzenediols
          • Direct Parent: Resorcinols

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: 236.35 ALogp: 5.5
HBD: 2 HBA: 2
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 40.5 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.67

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.799 MDCK Permeability: 0.00001810
Pgp-inhibitor: 0.26 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.999
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.278 Plasma Protein Binding (PPB): 97.69%
Volume Distribution (VD): 2.555 Fu: 1.95%

ADMET: Metabolism

CYP1A2-inhibitor: 0.958 CYP1A2-substrate: 0.812
CYP2C19-inhibitor: 0.852 CYP2C19-substrate: 0.208
CYP2C9-inhibitor: 0.469 CYP2C9-substrate: 0.948
CYP2D6-inhibitor: 0.874 CYP2D6-substrate: 0.861
CYP3A4-inhibitor: 0.259 CYP3A4-substrate: 0.132

ADMET: Excretion

Clearance (CL): 8.92 Half-life (T1/2): 0.666

ADMET: Toxicity

hERG Blockers: 0.037 Human Hepatotoxicity (H-HT): 0.057
Drug-inuced Liver Injury (DILI): 0.027 AMES Toxicity: 0.147
Rat Oral Acute Toxicity: 0.125 Maximum Recommended Daily Dose: 0.127
Skin Sensitization: 0.942 Carcinogencity: 0.033
Eye Corrosion: 0.607 Eye Irritation: 0.967
Respiratory Toxicity: 0.461
*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.