NPASS Natural Product

Natural Product: NPC321100

Natural Product ID:	NPC321100
Common Name:	Chloral Hydrate
IUPAC Name:	2,2,2-trichloroethane-1,1-diol
Synonyms:	Chloral Hydrate; Noctec; SK-Chloral Hydrate
Molecular Formula:	C2H3Cl3O2
Standard InCHIKey:	RNFNDJAIBTYOQL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
Canonical SMILES:	OC(C(Cl)(Cl)Cl)O
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]

Biological Activity

Activity Type	# Activity
AC50	3
Potency	10

Activity Type	# Activity
Individual Protein	3
Organism	1
Others	9

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		4775.5	nM	PubChem BioAssay data set
NPT445	Individual Protein	Peripheral myelin protein 22	Rattus norvegicus	Potency		2.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		6682.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		278.2	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		11882.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		23.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		33491.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		7079.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		2179.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		2391.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		1122	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		631	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 NPC321100 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	15375
0.1-0.2	14229
0.2-0.3	1038
0.3-0.4	203
0.4-0.5	36
0.5-0.6	7
0.6-0.7	0
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	NPC254757
0.5862	Remote Similarity	NPC278758

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC321100 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	6816
0.1-0.2	1919
0.2-0.3	316
0.3-0.4	85
0.4-0.5	16
0.5-0.6	8
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD7355	Approved
0.5862	Remote Similarity	NPD7359	Approved
0.5667	Remote Similarity	NPD7360	Approved

Structure

External Identifiers

PubChem CID	2707
ChEMBL	CHEMBL455917
ZINC

Physicochemical Properties

Molecular Weight:	163.92
ALogP:	0.8998
MLogP:	1.13
XLogP:	0.802
# Rotatable Bonds:	6
Polar Surface Area:	40.46
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	7

Download Data

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