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	Carazolol
	Molecular Formula	C18H22N2O2
	IUPAC Name*	1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
	SMILES	CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O
	InChI	InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3
	InChIKey	BQXQGZPYHWWCEB-UHFFFAOYSA-N
	Synonyms	Carazolol; 57775-29-8; Conducton; Suacron; 1-(Carbazol-4-yloxy)-3-(isopropylamino)-2-propanol; BM 51052; corazolol; 1-((9H-Carbazol-4-yl)oxy)-3-(isopropylamino)propan-2-ol; 1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol; BM-51052; Conducton hydrochloride; CHEMBL324665; 2-Propanol, 1-(9H-carbazol-4-yloxy)-3-[(1-methylethyl)amino]-; 29PW75S82A; Carazolol (INN); Carazolol 100 microg/mL in Acetonitrile; CARAZOLOL [INN]; Carazololum; Carazolol [INN:BAN]; 2-Propanol, 1-(9H-carbazol-4-yloxy)-3-((1-methylethyl)amino)-; Carazololum [INN-Latin]; CCRIS 1047; 1-(9H-carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol; EINECS 260-945-1; BRN 3620576; UNII-29PW75S82A; Conducton (TN); 1-(4-Carbazolyloxy)-3-isopropylamino-2-propanol; 4-(2-Hydroxy-3-isopropylamino-propoxy)-carbazole; 1-(9H-Carbazol-4-yloxy-3-((1-methylethyl)amino)-2-propanol); CARAZOLOL [MI]; CARAZOLOL [MART.]; CARAZOLOL [WHO-DD]; (isopropylamino)propan-2-ol; Suacron [veterinary] (TN); SCHEMBL77901; SCHEMBL77902; GTPL569; MLS006010892; Carazolol, analytical standard; 1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)-2-propanol; DTXSID00866648; 1-(9H-carbazol-4-yloxy)-3-; CHEBI:135261; NNNN-TETRAETHYLISOPHTHALAMIDE; BDBM50027663; s6447; AKOS027320502; SB66991; LS-14657; SMR002529709; Carazolol 1000 microg/mL in Acetonitrile; HY-107327; CS-0028150; FT-0601602; 75C298; D07608; T71087; A831600; L000159; Q5037818; 1-(9H-Carbazol-4-yloxy)-3-isopropylamino-propan-2-ol; 1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)-2-propanol #; 1-(9H-Carbazol-4-yloxy)-3-isopropylamino-propan-2-ol(carazolol)
	CAS	57775-29-8
	PubChem CID	71739
	ChEMBL ID	CHEMBL324665

*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:	298.4	ALogp:	3.6
HBD:	3	HBA:	3
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	57.3	Aromatic Rings:	3
Heavy Atoms:	22	QED Weighted:	0.648

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.138	MDCK Permeability:	0.00000988
Pgp-inhibitor:	0.003	Pgp-substrate:	0.988
Human Intestinal Absorption (HIA):	0.028	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.649	Plasma Protein Binding (PPB):	81.93%
Volume Distribution (VD):	2.507	Fu:	13.26%

ADMET: Metabolism

CYP1A2-inhibitor:	0.982	CYP1A2-substrate:	0.883
CYP2C19-inhibitor:	0.178	CYP2C19-substrate:	0.84
CYP2C9-inhibitor:	0.019	CYP2C9-substrate:	0.56
CYP2D6-inhibitor:	0.909	CYP2D6-substrate:	0.923
CYP3A4-inhibitor:	0.144	CYP3A4-substrate:	0.719

ADMET: Excretion

Clearance (CL):

10.673

Half-life (T1/2):

0.281

ADMET: Toxicity

hERG Blockers:	0.605	Human Hepatotoxicity (H-HT):	0.179
Drug-inuced Liver Injury (DILI):	0.022	AMES Toxicity:	0.103
Rat Oral Acute Toxicity:	0.66	Maximum Recommended Daily Dose:	0.894
Skin Sensitization:	0.766	Carcinogencity:	0.232
Eye Corrosion:	0.003	Eye Irritation:	0.014
Respiratory Toxicity:	0.938

*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
ENC001521		0.446			D04JEE		0.696
ENC000074		0.402			D0F2PO		0.606
ENC002323		0.372			D0W9LX		0.557
ENC005446		0.364			D0X2MB		0.487
ENC000663		0.360			D0H5MB		0.406
ENC004352		0.353			D01UXC		0.402
ENC004353		0.353			D0KD1U		0.402
ENC004355		0.352			D0I2MK		0.398
ENC004354		0.352			D09SSC		0.396
ENC000071		0.347			D03XTC		0.375

*Note: the compound similarity was calculated by RDKIT.