Natural Product: ENC000047

NPs Basic Information

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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

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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: 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:

*Note: the compound similarity was calculated by RDKIT.