NPASS Natural Product

Natural Product: NPC182606

Natural Product ID:	NPC182606
Common Name:	1,2-Dichloroethane
IUPAC Name:	1,2-dichloroethane
Synonyms:	1,2-Dichloro-Ethane; 1,2-Dichloroethane; Dichloroethylene
Molecular Formula:	C2H4Cl2
Standard InCHIKey:	WSLDOOZREJYCGB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2
Canonical SMILES:	ClCCCl
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO18671	Saussurea involucrata	Species	Asteraceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
Potency	6

Activity Type	# Activity
Individual Protein	3
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	44668.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		936.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		5311.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		66294.3	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 NPC182606 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	29700
0.1-0.2	1099
0.2-0.3	64
0.3-0.4	17
0.4-0.5	1
0.5-0.6	5
0.6-0.7	2
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7857	Intermediate Similarity	NPC243894
0.6667	Remote Similarity	NPC318820
0.625	Remote Similarity	NPC196796
0.5789	Remote Similarity	NPC223400

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC182606 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	8694
0.1-0.2	421
0.2-0.3	23
0.3-0.4	8
0.4-0.5	9
0.5-0.6	3
0.6-0.7	2
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7692	Intermediate Similarity	NPD7366	Approved
0.6667	Remote Similarity	NPD7387	Approved
0.6	Remote Similarity	NPD7353	Approved
0.5714	Remote Similarity	NPD7354	Approved

Structure

External Identifiers

PubChem CID	11
ChEMBL	CHEMBL16370
ZINC

Physicochemical Properties

Molecular Weight:	97.97
ALogP:	1.5118
MLogP:	1.46
XLogP:	1.74
# Rotatable Bonds:	3
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	4

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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