EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Fluorene
	Molecular Formula	C13H10
	IUPAC Name*	9H-fluorene
	SMILES	C1C2=CC=CC=C2C3=CC=CC=C31
	InChI	InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2
	InChIKey	NIHNNTQXNPWCJQ-UHFFFAOYSA-N
	Synonyms	FLUORENE; 9H-Fluorene; 86-73-7; Diphenylenemethane; o-Biphenylenemethane; 2,3-Benzindene; 2,2'-Methylenebiphenyl; o-Biphenylmethane; Methane, diphenylene-; Fluoren; flourene; alpha-diphenylenemethane-9H-fluorene; CHEBI:28266; 3Q2UY0968A; NSC-6787; Fluorene 10 microg/mL in Cyclohexane; Fluorene 10 microg/mL in Acetonitrile; Fluorene 100 microg/mL in Acetonitrile; DSSTox_CID_4105; DSSTox_RID_77291; DSSTox_GSID_24105; 95270-88-5; CAS-86-73-7; CCRIS 947; HSDB 2165; NSC 6787; EINECS 201-695-5; MFCD00001111; UNII-3Q2UY0968A; AI3-09074; Fluorene, Reagent; Fluorene, 98%; FLUORENE [HSDB]; FLUORENE [IARC]; bmse000524; 9H-FLUORENE [MI]; EC 201-695-5; Fluorene, analytical standard; CHEMBL16236; ghl.PD_Mitscher_leg0.1322; DTXSID8024105; NSC6787; ZINC968333; Fluorene, >=99.0% (HPLC); ACT08954; AMY38998; STR04556; Tox21_202140; Tox21_300572; BBL027323; STK802351; AKOS000119854; AC-5810; HY-W026772; NCGC00164052-01; NCGC00164052-02; NCGC00164052-03; NCGC00254303-01; NCGC00259689-01; CS-0070796; F0017; F0061; FT-0626447; FT-0668575; EN300-18388; Fluorene Zone Refined (number of passes:70); C07715; Fluorene, Zone Refined (number of passes:70); Q417934; Q-201117; Fluorene, certified reference material, TraceCERT(R); Z57127470; F1313-0006; 9FL
	CAS	86-73-7
	PubChem CID	6853
	ChEMBL ID	CHEMBL16236

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Fluorenes Subclass: No Rank at Level Subclass Direct Parent: Fluorenes	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:	166.22	ALogp:	4.2
HBD:	0	HBA:	0
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	3
Heavy Atoms:	13	QED Weighted:	0.473

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.458	MDCK Permeability:	0.00002920
Pgp-inhibitor:	0.022	Pgp-substrate:	0.026
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.974
30% Bioavailability (F30%):	0.019

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.713	Plasma Protein Binding (PPB):	96.88%
Volume Distribution (VD):	1.177	Fu:	2.42%

ADMET: Metabolism

CYP1A2-inhibitor:	0.887	CYP1A2-substrate:	0.56
CYP2C19-inhibitor:	0.782	CYP2C19-substrate:	0.09
CYP2C9-inhibitor:	0.492	CYP2C9-substrate:	0.684
CYP2D6-inhibitor:	0.099	CYP2D6-substrate:	0.878
CYP3A4-inhibitor:	0.166	CYP3A4-substrate:	0.44

ADMET: Excretion

Clearance (CL):

9.716

Half-life (T1/2):

0.176

ADMET: Toxicity

hERG Blockers:	0.045	Human Hepatotoxicity (H-HT):	0.189
Drug-inuced Liver Injury (DILI):	0.836	AMES Toxicity:	0.721
Rat Oral Acute Toxicity:	0.052	Maximum Recommended Daily Dose:	0.124
Skin Sensitization:	0.169	Carcinogencity:	0.768
Eye Corrosion:	0.036	Eye Irritation:	0.988
Respiratory Toxicity:	0.037

*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
ENC000171		0.620			D04WFD		0.508
ENC000737		0.538			D0Y5UG		0.493
ENC000047		0.468			D0DV3O		0.484
ENC001372		0.450			D0QL3P		0.476
ENC000036		0.444			D08FTG		0.467
ENC001371		0.424			D0R6RO		0.463
ENC000321		0.408			D06FES		0.449
ENC001375		0.404			D0Q2MN		0.449
ENC000732		0.387			D01UTL		0.420
ENC001388		0.387			D04QZD		0.409

*Note: the compound similarity was calculated by RDKIT.