NPASS Natural Product

Natural Product: NPC327597

Natural Product ID:	NPC327597
Common Name:	O,O-Diethyl S-Hydrogen Phosphorothioate
IUPAC Name:	diethoxy-hydroxy-sulfanylidene-$l^{5}-phosphane
Synonyms:
Molecular Formula:	C4H11O3PS
Standard InCHIKey:	PKUWKAXTAVNIJR-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)
Canonical SMILES:	CCOP(=S)(OCC)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
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine			National Health and Nutrition Examination Survey (NHANES Survey) 2013
NPO20338	Mus musculus	Species	Muridae	Eukaryota				PMID[19425150]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3044	Individual Protein	Acetylcholinesterase	Musca domestica	IC50	>	25000000	nM	21940169
NPT6180	Individual Protein	Acetylcholinesterase	Drosophila melanogaster	IC50	>	40000000	nM	21940169

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 NPC327597 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	10147
0.1-0.2	17881
0.2-0.3	2264
0.3-0.4	414
0.4-0.5	126
0.5-0.6	54
0.6-0.7	3
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
0.6667	Remote Similarity	NPC68114
0.6667	Remote Similarity	NPC120097
0.6522	Remote Similarity	NPC171090
0.5926	Remote Similarity	NPC317545
0.5833	Remote Similarity	NPC43196
0.5667	Remote Similarity	NPC290971
0.56	Remote Similarity	NPC294703

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC327597 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	5304
0.1-0.2	3098
0.2-0.3	515
0.3-0.4	180
0.4-0.5	39
0.5-0.6	22
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	Drug ID	Developmental Stage
0.8261	Intermediate Similarity	NPD8559	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD9038	Approved
0.6129	Remote Similarity	NPD9679	Clinical (unspecified phase)
0.5909	Remote Similarity	NPD8547	Phase 2
0.5769	Remote Similarity	NPD7385	Approved
0.5758	Remote Similarity	NPD8612	Approved
0.5714	Remote Similarity	NPD8220	Approved
0.5714	Remote Similarity	NPD8219	Approved

Structure

External Identifiers

PubChem CID	655
ChEMBL	CHEMBL1232328
ZINC

Physicochemical Properties

Molecular Weight:	170.02
ALogP:	1.3571
MLogP:	1.35
XLogP:	1.588
# Rotatable Bonds:	7
Polar Surface Area:	80.59
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	9

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