Natural Product: ENC000047

NPs Basic Information

Download MOL File
Name
Naphthalene
Molecular Formula C10H8
IUPAC Name*
naphthalene
SMILES
C1=CC=C2C=CC=CC2=C1
InChI
InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
InChIKey
UFWIBTONFRDIAS-UHFFFAOYSA-N
Synonyms
naphthalene; 91-20-3; Naphthalin; Tar camphor; White tar; Albocarbon; Naphthene; Camphor tar; Naphthaline; Moth flakes; Moth balls; naphtalene; Dezodorator; Naftalen; Mighty 150; napthalene; Naphthalinum; RCRA waste number U165; Mighty RD1; naftaleno; Mothballs; NCI-C52904; naftalina; naphtaline; naphthalen; NSC 37565; NSC-37565; CHEMBL16293; CHEBI:16482; 2166IN72UN; Naphthalene, 99%; MFCD00001742; NCGC00090793-02; DSSTox_CID_913; DSSTox_RID_75860; DSSTox_GSID_20913; Naftalen [Polish]; Naphthalene, analytical standard; Caswell No. 587; Naphtalinum; Naphthalene [BSI:ISO]; Naphtalene [ISO:French]; Naphthalene, pure; CAS-91-20-3; Naphthalene, molten; CCRIS 1838; HSDB 184; Naphthalene (molten); EINECS 202-049-5; UN1334; UN2304; RCRA waste no. U165; EPA Pesticide Chemical Code 055801; NAPHTHALENE (1,2,3,4,5,6,7,8-D8); Naphthalene, crude or refined; UNII-2166IN72UN; AI3-00278; 2-naphthalen; 1-Naphthalene; 2-Naphthalene; Naphthalene,(S); Naphthalene, 98%; NAPHTHALENE [MI]; NAPHTHALENE [ISO]; NAPHTHALENE [HSDB]; NAPHTHALENE [IARC]; EC 202-049-5; NAPHTHALINUM [HPUS]; NAPHTHALENE [MART.]; NAPHTHALENE [USP-RS]; NAPHTHALENE [WHO-DD]; MLS001055498; WLN: L66J; BIDD:ER0665; DTXSID8020913; HMS3039N15; ZINC967522; AMY22299; NSC37565; Tox21_111023; Tox21_202004; Tox21_300008; BDBM50159249; Naphthalene, for synthesis, 98.5%; STL282720; AKOS000119977; Naphthalene 100 microg/mL in Methanol; UN 1334; UN 2304; Naphthalene 10 microg/mL in Cyclohexane; NCGC00090793-01; NCGC00090793-03; NCGC00090793-04; NCGC00090793-05; NCGC00254058-01; NCGC00259553-01; 68412-25-9; BS-22320; Naphthalene 10 microg/mL in Acetonitrile; SMR000677944; Naphthalene 100 microg/mL in Acetonitrile; Naphthalene, SAJ first grade, >=98.0%; Bicyclo[4.4.0]deca-1,3,5,7,9-pentene; FT-0651884; FT-0672611; FT-0672612; N0004; N0885; EN300-21626; C00829; D97670; Naphthalene, suitable for scintillation, >=99%; L001166; Naphthalene, molten [UN2304] [Flammable solid]; Q179724; SR-01000854997; Melting point standard 79-81C, analytical standard; SR-01000854997-2; F0001-2217; Naphthalene, certified reference material, TraceCERT(R); Z104506008; Naphthalene, crude or refined [UN1334] [Flammable solid]; Naphthalene, United States Pharmacopeia (USP) Reference Standard; Naphthalene, Pharmaceutical Secondary Standard; Certified Reference Material; 25135-16-4; 72931-45-4
CAS 91-20-3
PubChem CID 931
ChEMBL ID CHEMBL16293
*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: 128.17 ALogp: 3.3
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 10 QED Weighted: 0.508

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.237 MDCK Permeability: 0.00002340
Pgp-inhibitor: 0.003 Pgp-substrate: 0.036
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.988
30% Bioavailability (F30%): 0.326

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.652 Plasma Protein Binding (PPB): 95.69%
Volume Distribution (VD): 1.177 Fu: 5.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.988 CYP1A2-substrate: 0.621
CYP2C19-inhibitor: 0.819 CYP2C19-substrate: 0.246
CYP2C9-inhibitor: 0.366 CYP2C9-substrate: 0.339
CYP2D6-inhibitor: 0.098 CYP2D6-substrate: 0.494
CYP3A4-inhibitor: 0.024 CYP3A4-substrate: 0.249

ADMET: Excretion

Clearance (CL): 10.472 Half-life (T1/2): 0.399

ADMET: Toxicity

hERG Blockers: 0.07 Human Hepatotoxicity (H-HT): 0.037
Drug-inuced Liver Injury (DILI): 0.473 AMES Toxicity: 0.411
Rat Oral Acute Toxicity: 0.088 Maximum Recommended Daily Dose: 0.045
Skin Sensitization: 0.887 Carcinogencity: 0.796
Eye Corrosion: 0.912 Eye Irritation: 0.996
Respiratory Toxicity: 0.3
*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 0.550 D0B1FE 0.400
ENC000167 0.512 D0G1VX 0.400
ENC000714 0.512 D08FTG 0.386
ENC000321 0.500 D02WCI 0.373
ENC000036 0.468 D0O6IZ 0.368
ENC000159 0.468 D04DXN 0.367
ENC000892 0.462 D04MSM 0.367
ENC000732 0.453 D0T5UL 0.367
ENC000737 0.449 D0Y0JH 0.361
ENC000093 0.449 D00HPK 0.357
*Note: the compound similarity was calculated by RDKIT.