NPs Basic Information

Name
Dalditone B
Molecular Formula C12H12O4
IUPAC Name*
4-hydroxy-3-(4-hydroxy-3-methylbut-1-ynyl)benzoicacid
SMILES
CC(C#Cc1cc(C(=O)O)ccc1O)CO
InChI
InChI=1S/C12H12O4/c1-8(7-13)2-3-9-6-10(12(15)16)4-5-11(9)14/h4-6,8,13-14H,7H2,1H3,(H,15,16)/t8-/m0/s1
InChIKey
FOTYMFMPAHGALF-QMMMGPOBSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Hydroxybenzoic acid deriv

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: 220.22 ALogp: 1.1
HBD: 3 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.66

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.353 MDCK Permeability: 0.00000695
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.02 20% Bioavailability (F20%): 0.014
30% Bioavailability (F30%): 0.791

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.119 Plasma Protein Binding (PPB): 86.53%
Volume Distribution (VD): 0.289 Fu: 8.31%

ADMET: Metabolism

CYP1A2-inhibitor: 0.073 CYP1A2-substrate: 0.079
CYP2C19-inhibitor: 0.077 CYP2C19-substrate: 0.053
CYP2C9-inhibitor: 0.368 CYP2C9-substrate: 0.213
CYP2D6-inhibitor: 0.018 CYP2D6-substrate: 0.122
CYP3A4-inhibitor: 0.048 CYP3A4-substrate: 0.084

ADMET: Excretion

Clearance (CL): 6.02 Half-life (T1/2): 0.916

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.653
Drug-inuced Liver Injury (DILI): 0.977 AMES Toxicity: 0.029
Rat Oral Acute Toxicity: 0.09 Maximum Recommended Daily Dose: 0.012
Skin Sensitization: 0.703 Carcinogencity: 0.74
Eye Corrosion: 0.005 Eye Irritation: 0.827
Respiratory Toxicity: 0.746
*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.