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	Benzydamine
	Molecular Formula	C19H23N3O
	IUPAC Name*	3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine
	SMILES	CN(C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3
	InChI	InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3
	InChIKey	CNBGNNVCVSKAQZ-UHFFFAOYSA-N
	Synonyms	BENZYDAMINE; 642-72-8; Benzidamine; Benzindamine; Benzydaminum; Bencidamina; Apo-Benzydamine; 3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine; 1-Benzyl-3-(3-(dimethylamino)propoxy)-1H-indazole; Benzydamine (INN); 1-Benzyl-3-[3-(dimethylamino)propoxy]-1H-indazole; 1-Propanamine, N,N-dimethyl-3-((1-(phenylmethyl)-1H-indazol-3-yl)oxy)-; 1H-Indazole, 1-benzyl-3-(3-(dimethylamino)propoxy)-; {3-[(1-benzyl-1H-indazol-3-yl)oxy]propyl}dimethylamine; 4O21U048EF; Benzidamina; Benzidamina [DCIT]; 3-[(1-benzyl-1H-indazol-3-yl)oxy]-N,N-dimethylpropan-1-amine; BENZYDAMINE [INN]; 1-Propanamine, N,N-dimethyl-3-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-; Benzydamine [INN:BAN]; Benzydaminum [INN-Latin]; Bencidamina [INN-Spanish]; benzydamide; Apo-Benzydamine (TN); NCGC00016397-01; CAS-132-69-4; EINECS 211-388-8; C 1523; BRN 0896536; UNII-4O21U048EF; SR-01000799149; BENZYDAMINE [MI]; Prestwick0_000297; Prestwick1_000297; Prestwick2_000297; Prestwick3_000297; SCHEMBL26172; BENZYDAMINE [WHO-DD]; BSPBio_000234; 5-23-11-00248 (Beilstein Handbook Reference); CHEMBL12610; SPBio_002453; BPBio1_000258; DTXSID7047859; CHEBI:94563; HMS2090P22; ALBB-027259; ZINC2020083; BBL009932; BDBM50103598; STK711092; AKOS005530662; DB09084; SB16913; NCGC00016397-02; NCGC00016397-07; AC-15604; SBI-0206866.P001; FT-0740906; D07516; 1benzyl-3-[3-(dimethylamino)propoxy]-1H-indazole; 642B728; EN300-12576563; Q793143; SR-01000799149-2; BRD-K28542495-001-01-4; BRD-K28542495-003-03-6; BRD-K28542495-003-07-7; 1-BENZYL-1H-INDAZOL-3-YL 3-(DIMETHYLAMINO)PROPYL ETHER; 2-{[(2-Methoxyethyl)amino]-carbonyl}cyclohexanecarboxylicacid; 3-(1-benzyl-1H-indazol-3-yloxy)-N,N-dimethylpropan-1-amine; 3-[(1-benzyl-1H-indazol-3-yl)oxy]-N,N-dimethylpropan-1-aminie; N,N-dimethyl-3-[[1-(phenylmethyl)-3-indazolyl]oxy]-1-propanamine; N-(3-[(1-Benzyl-1H-indazol-3-yl)oxy]propyl)-N,N-dimethylamine #; N,N-DIMETHYL-3-((1-(PHENYLMETHYL)-1H-INDAZOL-3-YL)OXY)-1-PROPANAMINE
	CAS	642-72-8
	PubChem CID	12555
	ChEMBL ID	CHEMBL12610

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzopyrazoles Subclass: Indazoles Direct Parent: Indazoles	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:	309.4	ALogp:	3.9
HBD:	0	HBA:	3
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	30.3	Aromatic Rings:	3
Heavy Atoms:	23	QED Weighted:	0.614

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.542	MDCK Permeability:	0.00002750
Pgp-inhibitor:	0.998	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.991	Plasma Protein Binding (PPB):	92.70%
Volume Distribution (VD):	3.422	Fu:	6.04%

ADMET: Metabolism

CYP1A2-inhibitor:	0.678	CYP1A2-substrate:	0.925
CYP2C19-inhibitor:	0.13	CYP2C19-substrate:	0.973
CYP2C9-inhibitor:	0.019	CYP2C9-substrate:	0.12
CYP2D6-inhibitor:	0.983	CYP2D6-substrate:	0.914
CYP3A4-inhibitor:	0.123	CYP3A4-substrate:	0.791

ADMET: Excretion

Clearance (CL):

11.883

Half-life (T1/2):

0.042

ADMET: Toxicity

hERG Blockers:	0.953	Human Hepatotoxicity (H-HT):	0.074
Drug-inuced Liver Injury (DILI):	0.468	AMES Toxicity:	0.02
Rat Oral Acute Toxicity:	0.087	Maximum Recommended Daily Dose:	0.055
Skin Sensitization:	0.502	Carcinogencity:	0.103
Eye Corrosion:	0.003	Eye Irritation:	0.014
Respiratory Toxicity:	0.953

*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
ENC003208		0.402			D0KS6W		0.544
ENC000302		0.384			D0B4JQ		0.452
ENC000732		0.373			D0D9FV		0.442
ENC000908		0.360			D00NAX		0.437
ENC004267		0.358			D01FGR		0.435
ENC004606		0.358			D06ZUK		0.422
ENC004605		0.358			D0EC6Q		0.414
ENC004646		0.358			D0H5LK		0.411
ENC000077		0.357			D0Y2LR		0.409
ENC004348		0.355			D0X2DK		0.407

*Note: the compound similarity was calculated by RDKIT.