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	Tryptophol
	Molecular Formula	C10H11NO
	IUPAC Name*	2-(1H-indol-3-yl)ethanol
	SMILES	C1=CC=C2C(=C1)C(=CN2)CCO
	InChI	InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
	InChIKey	MBBOMCVGYCRMEA-UHFFFAOYSA-N
	Synonyms	Tryptophol; 526-55-6; Indole-3-ethanol; 3-(2-Hydroxyethyl)indole; 1H-Indole-3-ethanol; 2-(1H-Indol-3-yl)ethanol; 3-Indoleethanol; 3-Indolylethanol; Indoleethanol; 2-(1h-indol-3-yl)ethan-1-ol; Indole ethanol; 2-(3-Indolyl)ethanol; Ethanol, 2-indol-3-yl-; ETHANOL, 3-INDOLYL-; 1H-Indolyl-3-ethanol; beta-Indol-3-ylethanol; 3-(beta-Hydroxyethyl)indole; 2-(1H-Indol-3-yl)-ethanol; NSC 3884; IEA; 2-(indol-3-yl)ethanol; Maybridge1_002422; .beta.-(3-Indole)ethanol; 3-(.beta.-Hydroxyethyl)indole; CHEBI:17890; 5809LZ7G1U; NSC-3884; MFCD00005659; EINECS 208-393-2; BRN 0125553; UNII-5809LZ7G1U; 3-indolethanol; Tryptaphol, 6; ZCW; (indol-3-yl)ethanol; 2-(3-Indolylethanol; b-(3-Indole)ethanol; TRYPTOPHOL [MI]; beta-(3-Indole)ethanol; 3-(b-Hydroxyethyl)indole; 2-(indol-3-yl)-ethanol; bmse000473; 3-(2-Hydroxyethyl) Indole; 5-21-03-00061 (Beilstein Handbook Reference); MLS001250154; DivK1c_001174; SCHEMBL196126; 2-(3-INDOLE)ETHANOL; WLN: T56 BMJ D2Q; 2-INDOLYL(3)-ETHANOL; CHEMBL226545; ISUPSL100239; ZINC3252; DTXSID2060173; BDBM92686; HMS548G02; MBBOMCVGYCRMEA-UHFFFAOYSA-; 2-(1H-Indol-3-yl)ethanol #; NSC3884; 3-(2-Hydroxy-ethyl)-1H-indole; 3-(2-Hydroxyethyl)indole, 97%; HMS2270O23; .BETA.-INDOLYLETHYL ALCOHOL; 3-.BETA.-HYDROXYETHYLINDOLE; BCP15412; 2-(3-INDOLYL)ETHYL ALCOHOL; 3-.OMEGA.-HYDROXYETHYLINDOLE; AM1052; BBL027534; s4858; STL382051; 2-(1H-indol-3-yl)ethanol;Tryptophol; AKOS002666320; AC-3286; CCG-266289; CS-W010871; HY-W010155; SB14961; CDS1_000134; NCGC00247328-01; AS-15780; SMR000686021; SY004666; DB-007578; FT-0600657; I0030; EN300-70080; C00955; T-8495; T-8500; 526T556; A829187; AE-508/40182784; Q5479351; Z1123806416; 3-(2-Hydroxyethyl)indole, Vetec(TM) reagent grade, 97%; 08DD2DF3-02E7-44DC-9714-864651873577
	CAS	526-55-6
	PubChem CID	10685
	ChEMBL ID	CHEMBL226545

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Indoles and derivatives Subclass: Indoles Direct Parent: 3-alkylindoles	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:	161.2	ALogp:	1.8
HBD:	2	HBA:	1
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	36.0	Aromatic Rings:	2
Heavy Atoms:	12	QED Weighted:	0.696

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.381	MDCK Permeability:	0.00001480
Pgp-inhibitor:	0.004	Pgp-substrate:	0.026
Human Intestinal Absorption (HIA):	0.013	20% Bioavailability (F20%):	0.716
30% Bioavailability (F30%):	0.987

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.834	Plasma Protein Binding (PPB):	57.27%
Volume Distribution (VD):	1.96	Fu:	32.15%

ADMET: Metabolism

CYP1A2-inhibitor:	0.97	CYP1A2-substrate:	0.815
CYP2C19-inhibitor:	0.64	CYP2C19-substrate:	0.243
CYP2C9-inhibitor:	0.065	CYP2C9-substrate:	0.921
CYP2D6-inhibitor:	0.412	CYP2D6-substrate:	0.842
CYP3A4-inhibitor:	0.142	CYP3A4-substrate:	0.223

ADMET: Excretion

Clearance (CL):

9.564

Half-life (T1/2):

0.878

ADMET: Toxicity

hERG Blockers:	0.029	Human Hepatotoxicity (H-HT):	0.36
Drug-inuced Liver Injury (DILI):	0.193	AMES Toxicity:	0.04
Rat Oral Acute Toxicity:	0.432	Maximum Recommended Daily Dose:	0.249
Skin Sensitization:	0.743	Carcinogencity:	0.151
Eye Corrosion:	0.331	Eye Irritation:	0.989
Respiratory Toxicity:	0.405

*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
ENC000043		0.636			D05EJG		0.571
ENC000042		0.628			D0AN7B		0.361
ENC005609		0.625			D05OIS		0.349
ENC005018		0.625			D0S9MU		0.329
ENC000694		0.625			D0Z6UC		0.324
ENC000140		0.571			D0K0KH		0.315
ENC004706		0.571			D0P9AC		0.306
ENC000999		0.565			D0F2PO		0.303
ENC005757		0.533			D0NG7O		0.301
ENC000341		0.523			D02DMQ		0.299

*Note: the compound similarity was calculated by RDKIT.