Natural Product: ENC000345

NPs Basic Information

Download MOL File
Name
Indan
Molecular Formula C9H10
IUPAC Name*
2,3-dihydro-1H-indene
SMILES
C1CC2=CC=CC=C2C1
InChI
InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2
InChIKey
PQNFLJBBNBOBRQ-UHFFFAOYSA-N
Synonyms
INDAN; Indane; 2,3-Dihydro-1H-indene; 496-11-7; Hydrindene; 1H-Indene, 2,3-dihydro-; Benzocyclopentane; 2,3-Dihydroindene; 1,2-Hydrindene; Hydrindonaphthene; Indene, 2,3-dihydro-; NSC 5292; H9SCX043IG; CHEMBL370687; CHEBI:37911; NSC-5292; Indane (VAN); EINECS 207-814-7; UNII-H9SCX043IG; Dihydroindene; AI3-02275; 16N; Indene,3-dihydro-; MFCD00003795; Indan, 95%; INDAN [MI]; Indan, analytical standard; DSSTox_CID_30701; DSSTox_GSID_52132; WLN: L56T&J; DTXSID4052132; Indan 10 microg/mL in Methanol; NSC5292; STR04252; ZINC1680824; Tox21_303879; BDBM50167998; AKOS000121540; CS-W016586; NCGC00357139-01; 56573-11-6; CAS-496-11-7; DB-051655; FT-0627193; I0011; EN300-21168; D97393; A827773; Q420109; Q-201237; F0001-1290
CAS 496-11-7
PubChem CID 10326
ChEMBL ID CHEMBL370687
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Indanes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Indanes

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: 118.18 ALogp: 3.2
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 9 QED Weighted: 0.491

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.361 MDCK Permeability: 0.00002110
Pgp-inhibitor: 0.013 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.797
30% Bioavailability (F30%): 0.633

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.971 Plasma Protein Binding (PPB): 92.67%
Volume Distribution (VD): 2.604 Fu: 6.97%

ADMET: Metabolism

CYP1A2-inhibitor: 0.976 CYP1A2-substrate: 0.778
CYP2C19-inhibitor: 0.716 CYP2C19-substrate: 0.126
CYP2C9-inhibitor: 0.196 CYP2C9-substrate: 0.654
CYP2D6-inhibitor: 0.232 CYP2D6-substrate: 0.871
CYP3A4-inhibitor: 0.031 CYP3A4-substrate: 0.255

ADMET: Excretion

Clearance (CL): 8.264 Half-life (T1/2): 0.464

ADMET: Toxicity

hERG Blockers: 0.04 Human Hepatotoxicity (H-HT): 0.052
Drug-inuced Liver Injury (DILI): 0.04 AMES Toxicity: 0.104
Rat Oral Acute Toxicity: 0.111 Maximum Recommended Daily Dose: 0.126
Skin Sensitization: 0.708 Carcinogencity: 0.468
Eye Corrosion: 0.945 Eye Irritation: 0.994
Respiratory Toxicity: 0.102
*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
ENC000038 0.439 D0MP5H 0.488
ENC000518 0.405 D05IHU 0.385
ENC000673 0.390 D06OMW 0.354
ENC001319 0.386 D0E6YQ 0.340
ENC000681 0.366 D0R8PX 0.333
ENC001380 0.352 D0UM7O 0.309
ENC000159 0.347 D01UTL 0.303
ENC000171 0.327 D04WFD 0.303
ENC006142 0.326 D0N7AD 0.296
ENC005244 0.326 D0Y5UG 0.294
*Note: the compound similarity was calculated by RDKIT.