NPASS drugs

Drug Information

Drug ID:	NPD8870
Drug Name:	Acetylcysteine
Molecular Formula:	C5H9NO3S
Canonical SMILES:	SC[C@@H](C(=O)O)N=C(O)C
Standard InCHI:	InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
Standard InCHIKey:	PWKSKIMOESPYIA-BYPYZUCNSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8870

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	775
0.1-0.2	22978
0.2-0.3	5733
0.3-0.4	946
0.4-0.5	278
0.5-0.6	99
0.6-0.7	60
0.7-0.8	18
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC248970
High Similarity	1.0	NPC306238
Intermediate Similarity	0.8333	NPC319175
Intermediate Similarity	0.75	NPC136476
Intermediate Similarity	0.75	NPC49952
Intermediate Similarity	0.75	NPC297220
Intermediate Similarity	0.7391	NPC110533
Intermediate Similarity	0.7391	NPC317691
Intermediate Similarity	0.7391	NPC254482
Intermediate Similarity	0.7391	NPC326808

Showing 1 to 10 of 104 entries

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Drug Structure

External Identifiers

TTD	DNC000981; DIB009066
DrugBank	DB06151
ChEMBL	CHEMBL600
IUPHAR/BPS
PharmaGKB	PA448033
KEGG Drug	D00221
PubChem CID
ChEBI	28939
CAS Number	616-91-1

Drug Properties

Molecular Weight	163.03
ALogP	0.054
MLogP	1.46
XLogP	0.047
HDA	4
HBD	2
Rotatable Bonds	7
TPSA	108.69
RO5 Violation	0