NPASS drugs

Drug Information

Drug ID:	NPD6125
Drug Name:
Molecular Formula:	C24H44O6
Canonical SMILES:	CCCCCCC(=O)OC(COC(=O)CCCCCC)COC(=O)CCCCCC
Standard InCHI:	"InChI=1S/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3"
Standard InCHIKey:	PJHKBYALYHRYSK-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6125

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	99931
0.1-0.2	98346
0.2-0.3	10304
0.3-0.4	1290
0.4-0.5	633
0.5-0.6	0
0.6-0.7	51
0.7-0.8	77
0.8-0.85	58
0.85-0.9	0
0.9-0.95	0
0.95-1	14

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	NPC316660
High Similarity	1.0	NPC321420
High Similarity	1.0	NPC325278
High Similarity	1.0	NPC55678
High Similarity	1.0	NPC230828
High Similarity	1.0	NPC283356
High Similarity	1.0	NPC324856
High Similarity	1.0	NPC291289
High Similarity	1.0	NPC328934
High Similarity	1.0	NPC318883
High Similarity	1.0	NPC219632
High Similarity	1.0	NPC320369
High Similarity	1.0	NPC164700
High Similarity	1.0	NPC509712
Intermediate Similarity	0.8214	NPC151428
Intermediate Similarity	0.8182	NPC325729
Intermediate Similarity	0.8182	NPC198702
Intermediate Similarity	0.8182	NPC323096
Intermediate Similarity	0.8182	NPC531679
Intermediate Similarity	0.8182	NPC319208
Intermediate Similarity	0.8182	NPC317771
Intermediate Similarity	0.8182	NPC326865
Intermediate Similarity	0.8182	NPC319383
Intermediate Similarity	0.8182	NPC328095
Intermediate Similarity	0.8182	NPC320167
Intermediate Similarity	0.8182	NPC319256
Intermediate Similarity	0.8182	NPC321234
Intermediate Similarity	0.8182	NPC328817
Intermediate Similarity	0.8182	NPC317607
Intermediate Similarity	0.8182	NPC320555
Intermediate Similarity	0.8182	NPC325634
Intermediate Similarity	0.8182	NPC329442
Intermediate Similarity	0.8182	NPC136434
Intermediate Similarity	0.8182	NPC319083
Intermediate Similarity	0.8182	NPC329256
Intermediate Similarity	0.8182	NPC318355
Intermediate Similarity	0.8182	NPC318851
Intermediate Similarity	0.8182	NPC319471
Intermediate Similarity	0.8182	NPC327555
Intermediate Similarity	0.8182	NPC320670
Intermediate Similarity	0.8182	NPC329431
Intermediate Similarity	0.8182	NPC321489
Intermediate Similarity	0.8182	NPC327408
Intermediate Similarity	0.8182	NPC327909
Intermediate Similarity	0.8182	NPC318221
Intermediate Similarity	0.8182	NPC317457
Intermediate Similarity	0.8182	NPC125394
Intermediate Similarity	0.8182	NPC328927
Intermediate Similarity	0.8182	NPC324325
Intermediate Similarity	0.8182	NPC316834
Intermediate Similarity	0.8182	NPC321544
Intermediate Similarity	0.8182	NPC325847
Intermediate Similarity	0.8182	NPC319055
Intermediate Similarity	0.8182	NPC324073
Intermediate Similarity	0.8182	NPC154616
Intermediate Similarity	0.8182	NPC319788
Intermediate Similarity	0.8182	NPC1874
Intermediate Similarity	0.8182	NPC316540
Intermediate Similarity	0.8182	NPC326809
Intermediate Similarity	0.8182	NPC328689
Intermediate Similarity	0.8182	NPC327847
Intermediate Similarity	0.8182	NPC321573
Intermediate Similarity	0.8182	NPC317611
Intermediate Similarity	0.8182	NPC319276
Intermediate Similarity	0.8182	NPC492777
Intermediate Similarity	0.8182	NPC499080
Intermediate Similarity	0.8182	NPC504296
Intermediate Similarity	0.8182	NPC510369
Intermediate Similarity	0.8182	NPC521690
Intermediate Similarity	0.8182	NPC583115
Intermediate Similarity	0.8182	NPC585907
Intermediate Similarity	0.8182	NPC597069
Intermediate Similarity	0.7941	NPC322029
Intermediate Similarity	0.7647	NPC602940
Intermediate Similarity	0.75	NPC319691
Intermediate Similarity	0.75	NPC326299
Intermediate Similarity	0.75	NPC317852
Intermediate Similarity	0.75	NPC287139
Intermediate Similarity	0.75	NPC54925
Intermediate Similarity	0.75	NPC323274
Intermediate Similarity	0.75	NPC321031
Intermediate Similarity	0.75	NPC321683
Intermediate Similarity	0.75	NPC134549
Intermediate Similarity	0.75	NPC325237
Intermediate Similarity	0.75	NPC321097
Intermediate Similarity	0.75	NPC317989
Intermediate Similarity	0.75	NPC322291
Intermediate Similarity	0.75	NPC319727
Intermediate Similarity	0.75	NPC322727
Intermediate Similarity	0.75	NPC324415
Intermediate Similarity	0.75	NPC275979
Intermediate Similarity	0.75	NPC327773
Intermediate Similarity	0.75	NPC325048
Intermediate Similarity	0.75	NPC324323
Intermediate Similarity	0.75	NPC319212
Intermediate Similarity	0.75	NPC321537
Intermediate Similarity	0.75	NPC326211
Intermediate Similarity	0.75	NPC328131
Intermediate Similarity	0.75	NPC95019
Intermediate Similarity	0.75	NPC329446
Intermediate Similarity	0.75	NPC320879
Intermediate Similarity	0.75	NPC319992
Intermediate Similarity	0.75	NPC319006
Intermediate Similarity	0.75	NPC325049
Intermediate Similarity	0.75	NPC323192
Intermediate Similarity	0.75	NPC323381
Intermediate Similarity	0.75	NPC328227
Intermediate Similarity	0.75	NPC172787
Intermediate Similarity	0.75	NPC319514
Intermediate Similarity	0.75	NPC317938
Intermediate Similarity	0.75	NPC318687
Intermediate Similarity	0.75	NPC513704
Intermediate Similarity	0.75	NPC520529
Intermediate Similarity	0.75	NPC534900
Intermediate Similarity	0.7353	NPC575961
Intermediate Similarity	0.7297	NPC319690
Intermediate Similarity	0.7297	NPC317705
Intermediate Similarity	0.7297	NPC320540
Intermediate Similarity	0.7297	NPC318822
Intermediate Similarity	0.7297	NPC317561
Intermediate Similarity	0.7297	NPC316859
Intermediate Similarity	0.7297	NPC326100
Intermediate Similarity	0.7297	NPC322825
Intermediate Similarity	0.7297	NPC327389
Intermediate Similarity	0.7297	NPC327195
Intermediate Similarity	0.7297	NPC325733
Intermediate Similarity	0.7297	NPC322174
Intermediate Similarity	0.7297	NPC317854
Intermediate Similarity	0.7297	NPC323504
Intermediate Similarity	0.7297	NPC327339
Intermediate Similarity	0.7222	NPC380
Intermediate Similarity	0.7222	NPC145911
Intermediate Similarity	0.7222	NPC65397
Intermediate Similarity	0.7105	NPC322522
Intermediate Similarity	0.7105	NPC323696
Intermediate Similarity	0.7105	NPC329520
Intermediate Similarity	0.7105	NPC325060
Intermediate Similarity	0.7105	NPC322972
Intermediate Similarity	0.7105	NPC329386
Intermediate Similarity	0.7105	NPC323470
Intermediate Similarity	0.7105	NPC328553
Intermediate Similarity	0.7105	NPC318789
Intermediate Similarity	0.7105	NPC328516
Intermediate Similarity	0.7105	NPC326442
Intermediate Similarity	0.7105	NPC324646
Intermediate Similarity	0.7105	NPC317575
Intermediate Similarity	0.7105	NPC491290
Intermediate Similarity	0.7105	NPC543069
Intermediate Similarity	0.7105	NPC552042
Remote Similarity	0.6923	NPC324753
Remote Similarity	0.6765	NPC88195
Remote Similarity	0.6765	NPC544772
Remote Similarity	0.6757	NPC261230
Remote Similarity	0.6757	NPC529545
Remote Similarity	0.675	NPC323155
Remote Similarity	0.675	NPC318271
Remote Similarity	0.675	NPC322160
Remote Similarity	0.675	NPC166773
Remote Similarity	0.675	NPC316962
Remote Similarity	0.675	NPC319688
Remote Similarity	0.675	NPC325973
Remote Similarity	0.675	NPC325443
Remote Similarity	0.6585	NPC325080
Remote Similarity	0.6585	NPC313291
Remote Similarity	0.6585	NPC314120
Remote Similarity	0.6585	NPC292701
Remote Similarity	0.6585	NPC328794
Remote Similarity	0.6585	NPC513793
Remote Similarity	0.6579	NPC82194
Remote Similarity	0.6579	NPC527293
Remote Similarity	0.6571	NPC329421
Remote Similarity	0.6571	NPC328523
Remote Similarity	0.6571	NPC329207
Remote Similarity	0.6571	NPC322539
Remote Similarity	0.6571	NPC322767
Remote Similarity	0.6571	NPC326756
Remote Similarity	0.6571	NPC325881
Remote Similarity	0.6571	NPC328986
Remote Similarity	0.6571	NPC322759
Remote Similarity	0.6571	NPC322867
Remote Similarity	0.6571	NPC324527
Remote Similarity	0.6571	NPC326132
Remote Similarity	0.6571	NPC318236
Remote Similarity	0.6571	NPC327556
Remote Similarity	0.6571	NPC250957
Remote Similarity	0.6571	NPC326160
Remote Similarity	0.6571	NPC30256
Remote Similarity	0.6571	NPC325192
Remote Similarity	0.6571	NPC324747
Remote Similarity	0.6571	NPC320961
Remote Similarity	0.6571	NPC321739
Remote Similarity	0.6429	NPC318710
Remote Similarity	0.6429	NPC224700
Remote Similarity	0.6429	NPC328785
Remote Similarity	0.6429	NPC327079
Remote Similarity	0.6429	NPC319831
Remote Similarity	0.6429	NPC61449
Remote Similarity	0.6429	NPC323695
Remote Similarity	0.6429	NPC320663
Remote Similarity	0.6429	NPC323330

Drug Structure

NPD6125 OpenBabel08211708302D 30 29 0 0 0 0 0 0 0 0999 V2000 3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -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 1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -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 0.8660 4.5000 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 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 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 -0.8660 -1.5000 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 -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 0.0000 3.0000 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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 O 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 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 25 2 0 0 0 0 22 28 1 0 0 0 0 23 26 2 0 0 0 0 23 29 1 0 0 0 0 24 27 2 0 0 0 0 24 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005408
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	69286
ChEBI
CAS Number

Drug Properties

Molecular Weight	428.31
ALogP	-3.4982
MLogP	3.44
XLogP	7.927
HDA	6
HBD	0
Rotatable Bonds	26
TPSA	78.9
RO5 Violation	2