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	Bromhexine
	Molecular Formula	C14H20Br2N2
	IUPAC Name*	2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline
	SMILES	CN(CC1=C(C(=CC(=C1)Br)Br)N)C2CCCCC2
	InChI	InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3
	InChIKey	OJGDCBLYJGHCIH-UHFFFAOYSA-N
	Synonyms	bromhexine; 3572-43-8; Benzenemethanamine, 2-amino-3,5-dibromo-N-cyclohexyl-N-methyl-; Bromhexinum; Bromhexina; Fluibron; 2,4-Dibromo-6-((cyclohexyl(methyl)amino)methyl)aniline; 2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline; 2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline; Q1J152VB1P; CHEBI:77032; Bromhexine (INN); BROMHEXINE [INN]; Bromhexine [INN:BAN]; Toluene-.alpha.,2-diamine, 3,5-dibromo-N.alpha.-cyclohexyl-N.alpha.-methyl-; N-cyclohexyl-N-methyl-(2-amino-3,5-dibrombenzyl)amine; N-2-AMINO-3,5-DIBROMOBENZYL-N-CYCLOHEXYLMETHYLAMINE; Bromexine; Bromhexinum [INN-Latin]; 3,5-dibromo-N(alpha)-cyclohexyl-N(alpha)-methyltoluene-alpha-2-diamine; Bromhexina [INN-Spanish]; SMR001826324; EINECS 222-684-1; UNII-Q1J152VB1P; NA274; Fluibron (TN); N-Cyclohexyl-N-methyl-(2-amino-3,5-dibrombenzyl)amin; Spectrum_001392; BROMHEXINE [MI]; 3,5-Dibromo-Nalpha-cyclohexyl-Nalpha-methyltoluene-alpha-2-diamine; Spectrum2_001526; Spectrum3_001152; Spectrum4_000758; Spectrum5_001054; BROMHEXINE [MART.]; BROMHEXINE [WHO-DD]; Oprea1_147116; SCHEMBL19059; BSPBio_002703; KBioGR_001116; KBioSS_001872; MLS004774079; MLS006011815; DivK1c_000455; SPBio_001312; CHEMBL253376; [(2-amino-3,5-dibromophenyl)methyl]cyclohexylmethylamine; DTXSID6022686; GTPL11218; KBio1_000455; KBio2_001872; KBio2_004440; KBio2_007008; KBio3_002203; OJGDCBLYJGHCIH-UHFFFAOYSA-; NINDS_000455; HMS2090K17; ZINC608220; s5943; STK177356; AKOS000305902; DB09019; IDI1_000455; NCGC00178520-01; NCGC00178520-02; NCGC00178520-05; SBI-0051773.P002; D07542; EN300-228940; AB00053644-02; AB00053644_03; AB00053644_04; A924042; Q239778; BRD-K47631482-003-02-1; BRD-K47631482-003-03-9; F2173-0412; 2,4-Dibromo-6-([cyclohexyl(methyl)amino]methyl)aniline #; 2-Amino-3,5-dibromo-N-cyclohexyl-N-methylbenzenemathanamine; 2-Amino-3,5-dibromo-N-cyclohexyl-N-methyl benzenemethanamine
	CAS	3572-43-8
	PubChem CID	2442
	ChEMBL ID	CHEMBL253376

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Phenylmethylamines Direct Parent: Phenylmethylamines	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:	376.13	ALogp:	4.3
HBD:	1	HBA:	2
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	29.3	Aromatic Rings:	2
Heavy Atoms:	18	QED Weighted:	0.75

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.534	MDCK Permeability:	0.00001500
Pgp-inhibitor:	0	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.039

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.371	Plasma Protein Binding (PPB):	95.29%
Volume Distribution (VD):	1.578	Fu:	4.10%

ADMET: Metabolism

CYP1A2-inhibitor:	0.407	CYP1A2-substrate:	0.883
CYP2C19-inhibitor:	0.433	CYP2C19-substrate:	0.939
CYP2C9-inhibitor:	0.019	CYP2C9-substrate:	0.056
CYP2D6-inhibitor:	0.991	CYP2D6-substrate:	0.9
CYP3A4-inhibitor:	0.037	CYP3A4-substrate:	0.218

ADMET: Excretion

Clearance (CL):

3.555

Half-life (T1/2):

0.136

ADMET: Toxicity

hERG Blockers:	0.533	Human Hepatotoxicity (H-HT):	0.249
Drug-inuced Liver Injury (DILI):	0.741	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.433	Maximum Recommended Daily Dose:	0.946
Skin Sensitization:	0.857	Carcinogencity:	0.182
Eye Corrosion:	0.898	Eye Irritation:	0.228
Respiratory Toxicity:	0.965

*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
ENC001222		0.377			D03DSR		0.449
ENC001186		0.282			D07GRH		0.314
ENC000492		0.258			D0P6VV		0.247
ENC005003		0.247			D03DVJ		0.246
ENC002297		0.247			D08MRN		0.221
ENC000644		0.246			D08VSI		0.216
ENC002701		0.241			D0W1DI		0.213
ENC003244		0.241			D05GKD		0.212
ENC001430		0.241			D0Y2CJ		0.211
ENC002059		0.239			D04JPJ		0.211

*Note: the compound similarity was calculated by RDKIT.