Natural Product: ENC000714

NPs Basic Information

Download MOL File
Name
2-Naphthalenemethanol
Molecular Formula C11H10O
IUPAC Name*
naphthalen-2-ylmethanol
SMILES
C1=CC=C2C=C(C=CC2=C1)CO
InChI
InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2
InChIKey
MFGWMAAZYZSWMY-UHFFFAOYSA-N
Synonyms
2-NAPHTHALENEMETHANOL; 1592-38-7; naphthalen-2-ylmethanol; 2-Naphthylmethanol; 2-Hydroxymethylnaphthalene; (2-Naphthyl)methanol; 2-Naphthalene methanol; Naphthalen-2-yl-methanol; (naphthalen-2-yl)methanol; beta-Naphthylcarbinol; CHEBI:27615; MFCD00004124; 2-naphthalenearbinol; 2-naphthylmethan-1-ol; 2-naphtylmethanol; Naphthalenemethanol; 2NA; (2-naphtyl)methanol; naphth-2-yl-methanol; NSC 408615; 2-Naphthylmethanol #; naphthalene-2-methanol; naphthalen-2-yl methanol; bmse000683; 2-(hydroxymethyl)napthalene; 2-(Hydroxymethyl)naphthalene; SCHEMBL94384; 2-Naphthalenemethanol, 98%; CHEMBL150445; F3395-0160; DTXSID70166607; ZINC968147; BCP27493; NSC408615; AKOS000249365; AC-5795; CS-W001953; FS-3194; NSC-408615; SY021110; AM20060936; FT-0608823; N0881; C02909; EN300-1263458; 592N387; J-510146; Q27103227
CAS 1592-38-7
PubChem CID 74128
ChEMBL ID CHEMBL150445
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Naphthalenes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthalenes

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 158.2 ALogp: 2.2
HBD: 1 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 2
Heavy Atoms: 12 QED Weighted: 0.676

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.276 MDCK Permeability: 0.00001860
Pgp-inhibitor: 0.003 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.96
30% Bioavailability (F30%): 0.187

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.897 Plasma Protein Binding (PPB): 90.14%
Volume Distribution (VD): 1.485 Fu: 11.11%

ADMET: Metabolism

CYP1A2-inhibitor: 0.971 CYP1A2-substrate: 0.388
CYP2C19-inhibitor: 0.683 CYP2C19-substrate: 0.161
CYP2C9-inhibitor: 0.144 CYP2C9-substrate: 0.173
CYP2D6-inhibitor: 0.395 CYP2D6-substrate: 0.838
CYP3A4-inhibitor: 0.037 CYP3A4-substrate: 0.369

ADMET: Excretion

Clearance (CL): 10.848 Half-life (T1/2): 0.663

ADMET: Toxicity

hERG Blockers: 0.053 Human Hepatotoxicity (H-HT): 0.051
Drug-inuced Liver Injury (DILI): 0.499 AMES Toxicity: 0.229
Rat Oral Acute Toxicity: 0.029 Maximum Recommended Daily Dose: 0.099
Skin Sensitization: 0.814 Carcinogencity: 0.711
Eye Corrosion: 0.023 Eye Irritation: 0.991
Respiratory Toxicity: 0.034
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000169 0.634 D05OIS 0.450
ENC000047 0.512 D0Y7EM 0.373
ENC000167 0.457 D0H6TP 0.362
ENC000014 0.450 D02NTO 0.361
ENC001367 0.440 D0O6IZ 0.361
ENC000025 0.426 D05CKR 0.361
ENC000892 0.409 D04JEE 0.348
ENC000003 0.395 D0L5PO 0.317
ENC000683 0.380 D02WCI 0.316
ENC000041 0.378 D0A1PX 0.308
*Note: the compound similarity was calculated by RDKIT.