NPASS Natural Product

Natural Product: NPC325909

Natural Product ID:	NPC325909
Common Name:	2-[Ethyl(2-Hydroxyethyl)Amino]Ethanol
IUPAC Name:	2-[ethyl(2-hydroxyethyl)amino]ethanol
Synonyms:
Molecular Formula:	C6H15NO2
Standard InCHIKey:	AKNUHUCEWALCOI-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3
Canonical SMILES:	OCCN(CCO)CC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO17164	Rattus norvegicus	Species	Muridae	Eukaryota	urine	PMID[15239850]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[12587675]
NPO23622	Pseudomonas putida	Species	Pseudomonadaceae	Bacteria		PMID[25518943]

Biological Activity

Activity Type	# Activity
Potency	3

Activity Type	# Activity
Others	3

Target ID	Target Type	Target Name	Activity Type	Value	Unit	Reference
NPT2	Others	Unspecified	Potency	61130.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	15355.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	68589.6	nM	PubChem BioAssay data set

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC325909 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	4558
0.1-0.2	21820
0.2-0.3	3326
0.3-0.4	862
0.4-0.5	270
0.5-0.6	45
0.6-0.7	6
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9286	High Similarity	NPC136014
0.7879	Intermediate Similarity	NPC328729
0.6486	Remote Similarity	NPC1591
0.6286	Remote Similarity	NPC59650
0.6176	Remote Similarity	NPC326044
0.6136	Remote Similarity	NPC81384
0.6061	Remote Similarity	NPC322649
0.6	Remote Similarity	NPC141902
0.5938	Remote Similarity	NPC262962
0.5833	Remote Similarity	NPC145217
0.5833	Remote Similarity	NPC84444
0.5745	Remote Similarity	NPC27359
0.5745	Remote Similarity	NPC198398
0.5745	Remote Similarity	NPC295832
0.5714	Remote Similarity	NPC304836
0.5667	Remote Similarity	NPC258096

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC325909 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	615
0.1-0.2	6564
0.2-0.3	1336
0.3-0.4	432
0.4-0.5	134
0.5-0.6	51
0.6-0.7	17
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	7
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9643	High Similarity	NPD9060	Approved
0.9286	High Similarity	NPD110	Approved
0.9286	High Similarity	NPD8821	Approved
0.9286	High Similarity	NPD9262	Approved
0.9286	High Similarity	NPD8818	Approved
0.9286	High Similarity	NPD8817	Phase 3
0.9286	High Similarity	NPD8820	Approved
0.9286	High Similarity	NPD8819	Approved
0.7879	Intermediate Similarity	NPD8556	Phase 3
0.7188	Intermediate Similarity	NPD9058	Approved
0.7188	Intermediate Similarity	NPD9057	Approved
0.7027	Intermediate Similarity	NPD9043	Approved
0.6857	Remote Similarity	NPD8800	Approved
0.6765	Remote Similarity	NPD9237	Approved
0.6765	Remote Similarity	NPD9238	Approved
0.6486	Remote Similarity	NPD9042	Approved
0.6486	Remote Similarity	NPD9236	Approved
0.6486	Remote Similarity	NPD9235	Approved
0.6286	Remote Similarity	NPD8795	Approved
0.6286	Remote Similarity	NPD8796	Approved
0.6286	Remote Similarity	NPD8799	Approved
0.619	Remote Similarity	NPD9229	Approved
0.6136	Remote Similarity	NPD399	Approved
0.6136	Remote Similarity	NPD9463	Phase 3
0.6136	Remote Similarity	NPD9462	Approved
0.6136	Remote Similarity	NPD398	Approved
0.6136	Remote Similarity	NPD400	Approved
0.6	Remote Similarity	NPD8613	Approved
0.6	Remote Similarity	NPD383	Approved
0.5957	Remote Similarity	NPD2693	Approved
0.5957	Remote Similarity	NPD2692	Approved
0.5854	Remote Similarity	NPD335	Approved
0.5854	Remote Similarity	NPD331	Approved
0.5745	Remote Similarity	NPD9225	Phase 3
0.5745	Remote Similarity	NPD9226	Approved
0.5714	Remote Similarity	NPD8816	Approved
0.5714	Remote Similarity	NPD334	Phase 3
0.5714	Remote Similarity	NPD1433	Approved
0.5714	Remote Similarity	NPD9228	Approved
0.5714	Remote Similarity	NPD9457	Approved
0.5714	Remote Similarity	NPD1437	Approved
0.5714	Remote Similarity	NPD9456	Approved
0.5652	Remote Similarity	NPD8583	Phase 2

Structure

External Identifiers

PubChem CID	8769
ChEMBL	CHEMBL3185566
ZINC

Physicochemical Properties

Molecular Weight:	133.11
ALogP:	-0.5083
MLogP:	1.79
XLogP:	-0.932
# Rotatable Bonds:	8
Polar Surface Area:	43.7
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	9

Download Data

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