NPASS drugs

Drug Information

Drug ID:	NPD900
Drug Name:	Dibutylsuccinate
Molecular Formula:	C12H22O4
Canonical SMILES:	CCCCOC(=O)CCC(=O)OCCCC
Standard InCHI:	"InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3"
Standard InCHIKey:	YUXIBTJKHLUKBD-UHFFFAOYSA-N
Max Developmental Stage:	Pre-clinical
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD900

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	107414
0.1-0.2	96090
0.2-0.3	6870
0.3-0.4	956
0.4-0.5	204
0.5-0.6	67
0.6-0.7	80
0.7-0.8	15
0.8-0.85	2
0.85-0.9	1
0.9-0.95	1
0.95-1	0

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	0.9	NPC160924
High Similarity	0.8636	NPC539939
Intermediate Similarity	0.8182	NPC322095
Intermediate Similarity	0.8182	NPC476550
Intermediate Similarity	0.7826	NPC158527
Intermediate Similarity	0.7826	NPC500475
Intermediate Similarity	0.7619	NPC166804
Intermediate Similarity	0.75	NPC259251
Intermediate Similarity	0.75	NPC224743
Intermediate Similarity	0.75	NPC301718
Intermediate Similarity	0.75	NPC171963
Intermediate Similarity	0.75	NPC495270
Intermediate Similarity	0.75	NPC496611
Intermediate Similarity	0.75	NPC603612
Intermediate Similarity	0.75	NPC549324
Intermediate Similarity	0.75	NPC568602
Intermediate Similarity	0.7391	NPC12904
Intermediate Similarity	0.7083	NPC154396
Intermediate Similarity	0.7083	NPC286695
Remote Similarity	0.6842	NPC327450
Remote Similarity	0.6842	NPC234005
Remote Similarity	0.6818	NPC326758
Remote Similarity	0.6818	NPC318079
Remote Similarity	0.68	NPC80396
Remote Similarity	0.68	NPC154642
Remote Similarity	0.68	NPC300054
Remote Similarity	0.68	NPC11905
Remote Similarity	0.68	NPC49926
Remote Similarity	0.68	NPC80641
Remote Similarity	0.68	NPC525020
Remote Similarity	0.6667	NPC307034
Remote Similarity	0.6667	NPC3693
Remote Similarity	0.6667	NPC476549
Remote Similarity	0.6538	NPC196078
Remote Similarity	0.6538	NPC149299
Remote Similarity	0.6538	NPC111200
Remote Similarity	0.6538	NPC101078
Remote Similarity	0.6538	NPC38230
Remote Similarity	0.6538	NPC249915
Remote Similarity	0.6538	NPC160590
Remote Similarity	0.6538	NPC137783
Remote Similarity	0.6538	NPC317935
Remote Similarity	0.6538	NPC38876
Remote Similarity	0.6538	NPC158218
Remote Similarity	0.6538	NPC121497
Remote Similarity	0.6538	NPC221890
Remote Similarity	0.6538	NPC256180
Remote Similarity	0.6538	NPC327668
Remote Similarity	0.6538	NPC269529
Remote Similarity	0.6538	NPC115644
Remote Similarity	0.6538	NPC95780
Remote Similarity	0.6538	NPC321995
Remote Similarity	0.6538	NPC104450
Remote Similarity	0.6538	NPC249744
Remote Similarity	0.6538	NPC8131
Remote Similarity	0.6538	NPC138779
Remote Similarity	0.6538	NPC234096
Remote Similarity	0.6538	NPC491285
Remote Similarity	0.6538	NPC185310
Remote Similarity	0.6538	NPC109519
Remote Similarity	0.6538	NPC504457
Remote Similarity	0.6538	NPC511797
Remote Similarity	0.6538	NPC515320
Remote Similarity	0.6538	NPC528821
Remote Similarity	0.6538	NPC531225
Remote Similarity	0.6538	NPC535032
Remote Similarity	0.6538	NPC537920
Remote Similarity	0.6538	NPC547807
Remote Similarity	0.6538	NPC551508
Remote Similarity	0.6538	NPC560199
Remote Similarity	0.6538	NPC561914
Remote Similarity	0.6538	NPC565249
Remote Similarity	0.6538	NPC576573
Remote Similarity	0.6538	NPC581479
Remote Similarity	0.6538	NPC595813
Remote Similarity	0.6364	NPC140229
Remote Similarity	0.6296	NPC157164
Remote Similarity	0.6296	NPC29781
Remote Similarity	0.6296	NPC494008
Remote Similarity	0.625	NPC322061
Remote Similarity	0.625	NPC17545
Remote Similarity	0.625	NPC178643
Remote Similarity	0.6207	NPC316597
Remote Similarity	0.619	NPC99700
Remote Similarity	0.6154	NPC256717
Remote Similarity	0.6154	NPC79069
Remote Similarity	0.6154	NPC150210
Remote Similarity	0.6071	NPC154810
Remote Similarity	0.6071	NPC164415
Remote Similarity	0.6	NPC610453
Remote Similarity	0.6	NPC64676
Remote Similarity	0.6	NPC322892
Remote Similarity	0.6	NPC293999
Remote Similarity	0.6	NPC74648
Remote Similarity	0.6	NPC223677
Remote Similarity	0.6	NPC496901
Remote Similarity	0.6	NPC501836
Remote Similarity	0.6	NPC537303
Remote Similarity	0.6	NPC584609
Remote Similarity	0.5926	NPC274442
Remote Similarity	0.5926	NPC311663
Remote Similarity	0.5926	NPC8606
Remote Similarity	0.5909	NPC143211
Remote Similarity	0.5833	NPC48194
Remote Similarity	0.5833	NPC544487
Remote Similarity	0.5769	NPC293180
Remote Similarity	0.5769	NPC160819
Remote Similarity	0.5769	NPC154874
Remote Similarity	0.5769	NPC286178
Remote Similarity	0.5769	NPC304494
Remote Similarity	0.5769	NPC324391
Remote Similarity	0.5769	NPC539169
Remote Similarity	0.5769	NPC563535
Remote Similarity	0.5667	NPC554992
Remote Similarity	0.5556	NPC204272
Remote Similarity	0.5556	NPC53032
Remote Similarity	0.5556	NPC115937
Remote Similarity	0.5556	NPC529876
Remote Similarity	0.5517	NPC131051
Remote Similarity	0.5517	NPC104590
Remote Similarity	0.5517	NPC564670
Remote Similarity	0.5484	NPC227104
Remote Similarity	0.5455	NPC317574
Remote Similarity	0.5417	NPC176303
Remote Similarity	0.5417	NPC67455
Remote Similarity	0.5417	NPC248233
Remote Similarity	0.5385	NPC102722
Remote Similarity	0.5385	NPC35371
Remote Similarity	0.5385	NPC276480
Remote Similarity	0.5357	NPC287503
Remote Similarity	0.5357	NPC278231
Remote Similarity	0.5357	NPC72240
Remote Similarity	0.5357	NPC8077
Remote Similarity	0.5357	NPC511826
Remote Similarity	0.5357	NPC521637
Remote Similarity	0.5357	NPC539580
Remote Similarity	0.5333	NPC109508
Remote Similarity	0.5333	NPC163345
Remote Similarity	0.5333	NPC231097
Remote Similarity	0.5333	NPC251554
Remote Similarity	0.5333	NPC506569
Remote Similarity	0.5333	NPC510907
Remote Similarity	0.5333	NPC592235
Remote Similarity	0.5312	NPC131713
Remote Similarity	0.5312	NPC81273
Remote Similarity	0.5312	NPC124567
Remote Similarity	0.5312	NPC68637
Remote Similarity	0.5312	NPC491660
Remote Similarity	0.5312	NPC491935
Remote Similarity	0.5312	NPC518369
Remote Similarity	0.5312	NPC523108
Remote Similarity	0.5312	NPC540851
Remote Similarity	0.5312	NPC569922
Remote Similarity	0.5312	NPC588492
Remote Similarity	0.5294	NPC504523
Remote Similarity	0.5217	NPC41485
Remote Similarity	0.52	NPC64433
Remote Similarity	0.52	NPC40965
Remote Similarity	0.52	NPC276584
Remote Similarity	0.5185	NPC102826
Remote Similarity	0.5172	NPC38707
Remote Similarity	0.5172	NPC69422
Remote Similarity	0.5172	NPC519302
Remote Similarity	0.5161	NPC510963
Remote Similarity	0.5161	NPC527427
Remote Similarity	0.5161	NPC595523

Drug Structure

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	230.15
ALogP	-1.1388
MLogP	2.34
XLogP	2.632
HDA	4
HBD	0
Rotatable Bonds	13
TPSA	52.6
RO5 Violation	1