NPASS Natural Product

Natural Product: NPC254757

Natural Product ID:	NPC254757
Common Name:	Trichlorethanol
IUPAC Name:	2,2,2-trichloroethanol
Synonyms:	Trichlorethanol
Molecular Formula:	C2H3Cl3O
Standard InCHIKey:	KPWDGTGXUYRARH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2
Canonical SMILES:	OCC(Cl)(Cl)Cl
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
NPO20338	Mus musculus	Species	Muridae	Eukaryota				PMID[19425150]
NPO29597	Perillae fructus	NA	NA	NA				TCMSP*

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT697	Individual Protein	UDP-glucuronosyltransferase 2B7	Homo sapiens	Activity	=	0	pm/min/mg	10836148

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 NPC254757 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	18786
0.1-0.2	11227
0.2-0.3	678
0.3-0.4	138
0.4-0.5	47
0.5-0.6	10
0.6-0.7	2
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8182	Intermediate Similarity	NPC321100
0.6087	Remote Similarity	NPC158440
0.6	Remote Similarity	NPC2724
0.5769	Remote Similarity	NPC69906

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC254757 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	7302
0.1-0.2	1560
0.2-0.3	221
0.3-0.4	53
0.4-0.5	15
0.5-0.6	8
0.6-0.7	1
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8182	Intermediate Similarity	NPD7355	Approved
0.6154	Remote Similarity	NPD7359	Approved
0.5926	Remote Similarity	NPD7360	Approved
0.5769	Remote Similarity	NPD8606	Approved
0.5625	Remote Similarity	NPD8612	Approved

Structure

External Identifiers

PubChem CID	8259
ChEMBL	CHEMBL1171
ZINC

Physicochemical Properties

Molecular Weight:	147.92
ALogP:	1.2395
MLogP:	1.24
XLogP:	1.337
# Rotatable Bonds:	5
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	6

Download Data

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General Info & Identifiers & Properties
Structure MOL file
Source Organisms
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Similar NPs/Drugs