NPASS drugs

Drug Information

Drug ID:	NPD8231
Drug Name:	Dimercaprol
Molecular Formula:	C3H8OS2
Canonical SMILES:	OCC(CS)S
Standard InCHI:	InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2
Standard InCHIKey:	WQABCVAJNWAXTE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8231

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	9905
0.1-0.2	18053
0.2-0.3	2384
0.3-0.4	378
0.4-0.5	121
0.5-0.6	39
0.6-0.7	5
0.7-0.8	4
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8261	NPC85721
Intermediate Similarity	0.7931	NPC317060
Intermediate Similarity	0.75	NPC261397
Intermediate Similarity	0.7308	NPC317406
Intermediate Similarity	0.7241	NPC327718
Remote Similarity	0.6667	NPC311000
Remote Similarity	0.64	NPC236761
Remote Similarity	0.625	NPC202651
Remote Similarity	0.6154	NPC294703
Remote Similarity	0.6	NPC320704
Remote Similarity	0.5938	NPC16947
Remote Similarity	0.5926	NPC219266
Remote Similarity	0.5926	NPC110344
Remote Similarity	0.5926	NPC88839
Remote Similarity	0.5926	NPC299484
Remote Similarity	0.5769	NPC163707
Remote Similarity	0.5714	NPC39977
Remote Similarity	0.5714	NPC52403

Drug Structure

External Identifiers

TTD	DIB008122
DrugBank	DB06782
ChEMBL	CHEMBL1597
IUPHAR/BPS
PharmaGKB	PA165958406
KEGG Drug	D00167
PubChem CID
ChEBI	64198
CAS Number	59-52-9

Drug Properties

Molecular Weight	124.00
ALogP	0.5345
MLogP	1.46
XLogP	0.719
HDA	1
HBD	1
Rotatable Bonds	5
TPSA	97.83
RO5 Violation	0