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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8231

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	189494
0.1-0.2	20745
0.2-0.3	1240
0.3-0.4	147
0.4-0.5	59
0.5-0.6	19
0.6-0.7	10
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC157340
High Similarity	1.0	NPC611705
Intermediate Similarity	0.75	NPC262129
Intermediate Similarity	0.75	NPC114270
Intermediate Similarity	0.75	NPC181988
Intermediate Similarity	0.75	NPC609584
Remote Similarity	0.6667	NPC301586
Remote Similarity	0.6667	NPC57078
Remote Similarity	0.6667	NPC160772
Remote Similarity	0.6667	NPC317060
Remote Similarity	0.6667	NPC33415
Remote Similarity	0.6667	NPC225709
Remote Similarity	0.6667	NPC609617
Remote Similarity	0.6667	NPC610192
Remote Similarity	0.6	NPC324556
Remote Similarity	0.6	NPC565245
Remote Similarity	0.5455	NPC293908
Remote Similarity	0.5455	NPC192065
Remote Similarity	0.5455	NPC32920
Remote Similarity	0.5455	NPC66052
Remote Similarity	0.5455	NPC252553
Remote Similarity	0.5455	NPC197207
Remote Similarity	0.5455	NPC187058
Remote Similarity	0.5455	NPC251656
Remote Similarity	0.5455	NPC146631
Remote Similarity	0.5455	NPC86412
Remote Similarity	0.5455	NPC182541
Remote Similarity	0.5455	NPC127074
Remote Similarity	0.5455	NPC92507
Remote Similarity	0.5455	NPC149070
Remote Similarity	0.5455	NPC220724
Remote Similarity	0.5455	NPC604579
Remote Similarity	0.5455	NPC608455
Remote Similarity	0.5455	NPC609530
Remote Similarity	0.5455	NPC611920

Drug Structure

External Identifiers

TTD	DIB008122
DrugBank	DB06782
ChEMBL	CHEMBL1597
IUPHAR/BPS
PharmaGKB	PA165958406
KEGG Drug	D00167
PubChem CID	0
ChEBI	64198
CAS Number	59-52-9

Drug Properties

Molecular Weight	124
ALogP	0.5345
MLogP	1.46
XLogP	0.719
HDA	1
HBD	1
Rotatable Bonds	5
TPSA	97.83
RO5 Violation	0