NPASS Natural Product

Natural Product: NPC196796

Natural Product ID:	NPC196796
Common Name:	1-Bromo-2-Chloroethane
IUPAC Name:	1-bromo-2-chloroethane
Synonyms:
Molecular Formula:	C2H4BrCl
Standard InCHIKey:	IBYHHJPAARCAIE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C2H4BrCl/c3-1-2-4/h1-2H2
Canonical SMILES:	ClCCBr
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10508	Gossypium sturtianum	Species	Malvaceae	Eukaryota	UNPD*
NPO1144	Peucedanum alsaticum	Species	Apiaceae	Eukaryota	UNPD*
NPO8359	Phascolosoma vulgare	Species	Phascolosomatidae	Eukaryota	UNPD*
NPO7791	Rhododendron makinoi	Species	Ericaceae	Eukaryota	UNPD*
NPO3375	Cystoseira barbata	Species	Sargassaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
Potency	6

Activity Type	# Activity
Individual Protein	1
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	44668.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	68589.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	4350.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	38453.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	17176.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	61644.8	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 NPC196796 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	29724
0.1-0.2	1073
0.2-0.3	61
0.3-0.4	24
0.4-0.5	3
0.5-0.6	2
0.6-0.7	2
0.7-0.8	0
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
0.625	Remote Similarity	NPC182606
0.6	Remote Similarity	NPC319797

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC196796 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	8753
0.1-0.2	368
0.2-0.3	22
0.3-0.4	13
0.4-0.5	1
0.5-0.6	2
0.6-0.7	1
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
0.7222	Intermediate Similarity	NPD7386	Approved
0.6667	Remote Similarity	NPD7366	Approved

Structure

External Identifiers

PubChem CID	7849
ChEMBL	CHEMBL160255
ZINC

Physicochemical Properties

Molecular Weight:	141.92
ALogP:	1.6563
MLogP:	1.46
XLogP:	2.078
# 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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