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	9H-Pyrido[3,4-B]indole
	Molecular Formula	C11H8N2
	IUPAC Name*	9H-pyrido[3,4-b]indole
	SMILES	C1=CC=C2C(=C1)C3=C(N2)C=NC=C3
	InChI	InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H
	InChIKey	AIFRHYZBTHREPW-UHFFFAOYSA-N
	Synonyms	9H-Pyrido[3,4-B]indole; Norharman; Norharmane; 244-63-3; beta-Carboline; 2,9-Diazafluorene; Carbazoline; 9H-Beta-carboline; 2-Azacarbazole; 9H-Pyrido(3,4-B)indole; .beta.-Carboline; 2H-Pyrido[3,4-b]indole; CHEBI:109895; 244-63-3 (Free base).; MFCD00004956; MLS000069651; 94HMA1I78O; CHEMBL275224; 244-66-6; NSC-84417; SMR000058207; b-carboline; Carbazoline (VAN); Nor Harmane; CCRIS 6915; SR-01000000213; EINECS 205-959-0; NSC 84417; BRN 0128414; UNII-94HMA1I78O; Prestwick_363; Norharmane, 98%; Norharman, free base; 9H-Beta-carboline #; Norharman - free base; Norharmane, crystalline; Kinome_3628; Spectrum_001132; 9H-I(2)-Carboline; beta-carboline norharman; Opera_ID_1385; Spectrum2_000588; Spectrum3_000741; Spectrum4_001915; Spectrum5_000630; DSSTox_CID_1070; Epitope ID:140123; DSSTox_RID_75928; NCIOpen2_001217; DSSTox_GSID_21070; SCHEMBL25834; BSPBio_002322; KBioGR_002537; KBioSS_001612; 5-23-08-00220 (Beilstein Handbook Reference); cid_64961; MLS001148623; SPBio_000436; GTPL8222; DTXSID2021070; KBio2_001612; KBio2_004180; KBio2_006748; KBio3_001542; WLN: T B656 EN HMJ; ZINC66039; 2-Hydro-9-dehydro-beta-carboline; norharman hydrochloride monohydrate; HMS2233G10; HMS3369E13; ACT06124; BCP20998; NSC84417; (c)micro-Carboline; 2-Azacarbazole; Tox21_200083; BDBM50013811; CCG-38511; STL562246; AKOS015969732; CS-W008566; HY-W008566; SDCCGMLS-0003278.P003; SMP2_000349; NCGC00018245-01; NCGC00018245-02; NCGC00018245-03; NCGC00018245-04; NCGC00018245-05; NCGC00018245-06; NCGC00021302-03; NCGC00021302-04; NCGC00257637-01; CAS-244-63-3; DS-10932; SY050760; XN175452; DB-046456; FT-0610769; P1121; VU0239493-6; C20157; N-8700; N-8720; A817317; Q414226; SR-01000000213-3; SR-01000000213-4; BRD-K47467075-001-02-7; BRD-K47467075-001-03-5; BRD-K47467075-001-13-4; NRH
	CAS	244-63-3
	PubChem CID	64961
	ChEMBL ID	CHEMBL275224

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Indoles and derivatives Subclass: Pyridoindoles Direct Parent: Beta carbolines	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:	168.19	ALogp:	3.2
HBD:	1	HBA:	1
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	28.7	Aromatic Rings:	3
Heavy Atoms:	13	QED Weighted:	0.546

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.585	MDCK Permeability:	0.00002700
Pgp-inhibitor:	0.006	Pgp-substrate:	0.008
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.925
30% Bioavailability (F30%):	0.399

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.966	Plasma Protein Binding (PPB):	87.49%
Volume Distribution (VD):	1.976	Fu:	11.04%

ADMET: Metabolism

CYP1A2-inhibitor:	0.995	CYP1A2-substrate:	0.662
CYP2C19-inhibitor:	0.795	CYP2C19-substrate:	0.323
CYP2C9-inhibitor:	0.268	CYP2C9-substrate:	0.911
CYP2D6-inhibitor:	0.875	CYP2D6-substrate:	0.888
CYP3A4-inhibitor:	0.906	CYP3A4-substrate:	0.338

ADMET: Excretion

Clearance (CL):

8.574

Half-life (T1/2):

0.666

ADMET: Toxicity

hERG Blockers:	0.051	Human Hepatotoxicity (H-HT):	0.49
Drug-inuced Liver Injury (DILI):	0.934	AMES Toxicity:	0.497
Rat Oral Acute Toxicity:	0.963	Maximum Recommended Daily Dose:	0.863
Skin Sensitization:	0.908	Carcinogencity:	0.116
Eye Corrosion:	0.105	Eye Irritation:	0.991
Respiratory Toxicity:	0.99

*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
ENC005053		0.518			D08QCJ		0.350
ENC002323		0.482			D0O6IZ		0.338
ENC002926		0.410			D0K1XK		0.321
ENC002154		0.379			D0IT2X		0.314
ENC000041		0.375			D0F5ZM		0.306
ENC000036		0.368			D05EJG		0.306
ENC000858		0.368			D0B1FE		0.303
ENC002699		0.368			D0QS1U		0.295
ENC000341		0.365			D00VUL		0.288
ENC000167		0.365			D0E3SH		0.281

*Note: the compound similarity was calculated by RDKIT.