NPASS drugs

Drug Information

Drug ID:	NPD6097
Drug Name:
Molecular Formula:	C24H36O2
Canonical SMILES:	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OCC
Standard InCHI:	"InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-"
Standard InCHIKey:	ITNKVODZACVXDS-YNUSHXQLSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6097

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	101876
0.1-0.2	101797
0.2-0.3	6066
0.3-0.4	1380
0.4-0.5	529
0.5-0.6	41
0.6-0.7	12
0.7-0.8	10
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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
Intermediate Similarity	0.7419	NPC10316
Intermediate Similarity	0.7419	NPC200845
Intermediate Similarity	0.7419	NPC71511
Intermediate Similarity	0.7419	NPC494809
Intermediate Similarity	0.7419	NPC542578
Intermediate Similarity	0.7419	NPC593971
Intermediate Similarity	0.7407	NPC320631
Intermediate Similarity	0.7407	NPC217810
Intermediate Similarity	0.7188	NPC518906
Intermediate Similarity	0.7	NPC565629
Remote Similarity	0.6765	NPC573630
Remote Similarity	0.6667	NPC211546
Remote Similarity	0.6667	NPC287052
Remote Similarity	0.6667	NPC554407
Remote Similarity	0.6562	NPC33326
Remote Similarity	0.6562	NPC524083
Remote Similarity	0.6364	NPC125191
Remote Similarity	0.6364	NPC256989
Remote Similarity	0.6364	NPC28779
Remote Similarity	0.6364	NPC490195
Remote Similarity	0.6364	NPC514585
Remote Similarity	0.6071	NPC593850
Remote Similarity	0.575	NPC323696
Remote Similarity	0.5625	NPC508889
Remote Similarity	0.5625	NPC288166
Remote Similarity	0.5625	NPC496438
Remote Similarity	0.5526	NPC119829
Remote Similarity	0.5526	NPC588788
Remote Similarity	0.5526	NPC591638
Remote Similarity	0.5517	NPC316657
Remote Similarity	0.5455	NPC267210
Remote Similarity	0.5455	NPC114067
Remote Similarity	0.5455	NPC165949
Remote Similarity	0.5455	NPC216394
Remote Similarity	0.5455	NPC86662
Remote Similarity	0.5455	NPC128061
Remote Similarity	0.5455	NPC519699
Remote Similarity	0.5455	NPC537114
Remote Similarity	0.5455	NPC543716
Remote Similarity	0.5455	NPC569841
Remote Similarity	0.5455	NPC580109
Remote Similarity	0.5385	NPC271921
Remote Similarity	0.5385	NPC328960
Remote Similarity	0.5385	NPC272113
Remote Similarity	0.5294	NPC124165
Remote Similarity	0.5294	NPC188241
Remote Similarity	0.5294	NPC181094
Remote Similarity	0.5294	NPC186266
Remote Similarity	0.5294	NPC139545
Remote Similarity	0.5294	NPC501908
Remote Similarity	0.5294	NPC556355
Remote Similarity	0.5294	NPC561205
Remote Similarity	0.5294	NPC596498
Remote Similarity	0.525	NPC82194
Remote Similarity	0.525	NPC527293
Remote Similarity	0.5227	NPC325483
Remote Similarity	0.5227	NPC328438
Remote Similarity	0.5227	NPC320927
Remote Similarity	0.5227	NPC317326
Remote Similarity	0.5185	NPC143211
Remote Similarity	0.5161	NPC326703
Remote Similarity	0.5135	NPC1081
Remote Similarity	0.5135	NPC578836

Drug Structure

NPD6097 OpenBabel08211708292D 26 25 0 0 0 0 0 0 0 0999 V2000 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001914; DNCL001920
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9831414
ChEBI
CAS Number

Drug Properties

Molecular Weight	356.27
ALogP	3.4341
MLogP	3.88
XLogP	9.577
HDA	2
HBD	0
Rotatable Bonds	18
TPSA	26.3
RO5 Violation	2