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	4'-Benzyloxy Carvedilol
	Molecular Formula	C31H32N2O5
	IUPAC Name*	1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxy-4-phenylmethoxyphenoxy)ethylamino]propan-2-ol
	SMILES	COC1=C(C=CC(=C1)OCC2=CC=CC=C2)OCCNCC(COC3=CC=CC4=C3C5=CC=CC=C5N4)O
	InChI	InChI=1S/C31H32N2O5/c1-35-30-18-24(37-20-22-8-3-2-4-9-22)14-15-28(30)36-17-16-32-19-23(34)21-38-29-13-7-12-27-31(29)25-10-5-6-11-26(25)33-27/h2-15,18,23,32-34H,16-17,19-21H2,1H3
	InChIKey	WFGLUJVTGHMGCX-UHFFFAOYSA-N
	Synonyms	4'-Benzyloxy Carvedilol; 887352-95-6; 1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxy-4-phenylmethoxyphenoxy)ethylamino]propan-2-ol; 4'-BENZYLOXY-CARVEDILOL; DTXSID50412119; AKOS030255688; FT-0662880; FT-0662881; FT-0662991; 4 inverted exclamation mark -Benzyloxy Carvedilol
	CAS	887352-95-6
	PubChem CID	5235392
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Indoles and derivatives Subclass: Carbazoles Direct Parent: Carbazoles	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:	512.6	ALogp:	5.7
HBD:	3	HBA:	6
Rotatable Bonds:	13	Lipinski's rule of five:	Rejected
Polar Surface Area:	85.0	Aromatic Rings:	5
Heavy Atoms:	38	QED Weighted:	0.179

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.683	MDCK Permeability:	0.00001190
Pgp-inhibitor:	0.978	Pgp-substrate:	0.988
Human Intestinal Absorption (HIA):	0.038	20% Bioavailability (F20%):	0.962
30% Bioavailability (F30%):	0.858

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.489	Plasma Protein Binding (PPB):	98.43%
Volume Distribution (VD):	0.938	Fu:	0.55%

ADMET: Metabolism

CYP1A2-inhibitor:	0.917	CYP1A2-substrate:	0.894
CYP2C19-inhibitor:	0.879	CYP2C19-substrate:	0.638
CYP2C9-inhibitor:	0.306	CYP2C9-substrate:	0.827
CYP2D6-inhibitor:	0.971	CYP2D6-substrate:	0.954
CYP3A4-inhibitor:	0.958	CYP3A4-substrate:	0.903

ADMET: Excretion

Clearance (CL):

9.154

Half-life (T1/2):

0.221

ADMET: Toxicity

hERG Blockers:	0.959	Human Hepatotoxicity (H-HT):	0.895
Drug-inuced Liver Injury (DILI):	0.057	AMES Toxicity:	0.592
Rat Oral Acute Toxicity:	0.019	Maximum Recommended Daily Dose:	0.917
Skin Sensitization:	0.932	Carcinogencity:	0.507
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.806

*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
ENC000697		0.446			D0W9LX		0.739
ENC001018		0.346			D0J2KV		0.405
ENC005604		0.343			D01SAT		0.386
ENC005603		0.343			D04DKH		0.368
ENC001446		0.336			D0H5LK		0.346
ENC005492		0.333			D0D0YM		0.343
ENC001109		0.315			D08QIP		0.337
ENC004355		0.309			D05MBZ		0.329
ENC004354		0.309			D02CTS		0.326
ENC003208		0.308			D0H5MB		0.317

*Note: the compound similarity was calculated by RDKIT.