NPASS drugs

Drug Information

Drug ID:	NPD306
Drug Name:	Trapidil
Molecular Formula:	C10H15N5
Canonical SMILES:	CCN(c1cc(C)nc2n1ncn2)CC
Standard InCHI:	InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3
Standard InCHIKey:	GSNOZLZNQMLSKJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD306

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	3588
0.1-0.2	22244
0.2-0.3	2493
0.3-0.4	1747
0.4-0.5	662
0.5-0.6	130
0.6-0.7	26
0.7-0.8	0
0.8-0.85	0
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
Remote Similarity	0.6581	NPC326364
Remote Similarity	0.6532	NPC174114
Remote Similarity	0.6532	NPC87981
Remote Similarity	0.6466	NPC68938
Remote Similarity	0.6452	NPC120070
Remote Similarity	0.6443	NPC197068
Remote Similarity	0.6341	NPC476128
Remote Similarity	0.627	NPC326248
Remote Similarity	0.627	NPC187191
Remote Similarity	0.6259	NPC296437
Remote Similarity	0.6216	NPC470266
Remote Similarity	0.6181	NPC57279
Remote Similarity	0.6148	NPC248627
Remote Similarity	0.6133	NPC476528
Remote Similarity	0.6133	NPC476433
Remote Similarity	0.6124	NPC18335
Remote Similarity	0.6096	NPC321929
Remote Similarity	0.6094	NPC273327
Remote Similarity	0.6093	NPC474986
Remote Similarity	0.6093	NPC476522
Remote Similarity	0.6093	NPC476520
Remote Similarity	0.6093	NPC476013
Remote Similarity	0.6077	NPC155498
Remote Similarity	0.6053	NPC476521
Remote Similarity	0.6042	NPC75999
Remote Similarity	0.6	NPC476564
Remote Similarity	0.5974	NPC476408
Remote Similarity	0.5931	NPC104011
Remote Similarity	0.5923	NPC111132
Remote Similarity	0.5896	NPC312187
Remote Similarity	0.5896	NPC4837
Remote Similarity	0.5858	NPC317054
Remote Similarity	0.5833	NPC244700
Remote Similarity	0.5766	NPC327613
Remote Similarity	0.5758	NPC476099
Remote Similarity	0.5749	NPC168702
Remote Similarity	0.5749	NPC125659
Remote Similarity	0.5714	NPC472834
Remote Similarity	0.5714	NPC222061
Remote Similarity	0.5714	NPC246193
Remote Similarity	0.5687	NPC207633
Remote Similarity	0.5686	NPC317821
Remote Similarity	0.5679	NPC472833
Remote Similarity	0.5658	NPC33996
Remote Similarity	0.5645	NPC14223
Remote Similarity	0.5643	NPC189314
Remote Similarity	0.5636	NPC321393
Remote Similarity	0.563	NPC27699
Remote Similarity	0.5621	NPC129756
Remote Similarity	0.5603	NPC84268

Drug Structure

External Identifiers

TTD	DNC001459
DrugBank	DB09283
ChEMBL	CHEMBL132767
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5531
ChEBI	32254
CAS Number	15421-84-8

Drug Properties

Molecular Weight	205.13
ALogP	1.1713
MLogP	2.01
XLogP	1.672
HDA	5
HBD	0
Rotatable Bonds	6
TPSA	46.32
RO5 Violation	0