NPASS drugs

Drug Information

Drug ID:	NPD3730
Drug Name:
Molecular Formula:	C19H36O5
Canonical SMILES:	CCCCCCCC(=O)OCC(OC(=O)CCCCCCC)CO
Standard InCHI:	"InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3"
Standard InCHIKey:	ZQBULZYTDGUSSK-UHFFFAOYSA-N
Max Developmental Stage:	Pre-clinical
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3730

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	62045
0.1-0.2	129121
0.2-0.3	17281
0.3-0.4	1941
0.4-0.5	710
0.5-0.6	0
0.6-0.7	0
0.7-0.8	97
0.8-0.85	82
0.85-0.9	0
0.9-0.95	0
0.95-1	21

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	NPC329421
High Similarity	1.0	NPC328523
High Similarity	1.0	NPC329207
High Similarity	1.0	NPC322539
High Similarity	1.0	NPC322767
High Similarity	1.0	NPC326756
High Similarity	1.0	NPC325881
High Similarity	1.0	NPC328986
High Similarity	1.0	NPC322759
High Similarity	1.0	NPC322867
High Similarity	1.0	NPC324527
High Similarity	1.0	NPC326132
High Similarity	1.0	NPC318236
High Similarity	1.0	NPC327556
High Similarity	1.0	NPC250957
High Similarity	1.0	NPC326160
High Similarity	1.0	NPC30256
High Similarity	1.0	NPC325192
High Similarity	1.0	NPC324747
High Similarity	1.0	NPC320961
High Similarity	1.0	NPC321739
Intermediate Similarity	0.8378	NPC322275
Intermediate Similarity	0.8378	NPC320716
Intermediate Similarity	0.8378	NPC327048
Intermediate Similarity	0.8378	NPC329571
Intermediate Similarity	0.8378	NPC319770
Intermediate Similarity	0.8378	NPC135825
Intermediate Similarity	0.8378	NPC327319
Intermediate Similarity	0.8378	NPC329448
Intermediate Similarity	0.8378	NPC318213
Intermediate Similarity	0.8378	NPC317427
Intermediate Similarity	0.8378	NPC316886
Intermediate Similarity	0.8378	NPC316700
Intermediate Similarity	0.8378	NPC319771
Intermediate Similarity	0.8378	NPC316498
Intermediate Similarity	0.8378	NPC317266
Intermediate Similarity	0.8378	NPC328888
Intermediate Similarity	0.8378	NPC322760
Intermediate Similarity	0.8378	NPC326549
Intermediate Similarity	0.8378	NPC326641
Intermediate Similarity	0.8378	NPC327502
Intermediate Similarity	0.8378	NPC318780
Intermediate Similarity	0.8378	NPC323184
Intermediate Similarity	0.8378	NPC324507
Intermediate Similarity	0.8378	NPC318489
Intermediate Similarity	0.8378	NPC323309
Intermediate Similarity	0.8378	NPC320217
Intermediate Similarity	0.8378	NPC222831
Intermediate Similarity	0.8378	NPC326094
Intermediate Similarity	0.8378	NPC329057
Intermediate Similarity	0.8378	NPC318964
Intermediate Similarity	0.8378	NPC317939
Intermediate Similarity	0.8378	NPC48218
Intermediate Similarity	0.8378	NPC322290
Intermediate Similarity	0.8378	NPC327531
Intermediate Similarity	0.8378	NPC141481
Intermediate Similarity	0.8378	NPC323134
Intermediate Similarity	0.8378	NPC316555
Intermediate Similarity	0.8378	NPC321893
Intermediate Similarity	0.8378	NPC322991
Intermediate Similarity	0.8378	NPC323398
Intermediate Similarity	0.8378	NPC319849
Intermediate Similarity	0.8378	NPC320128
Intermediate Similarity	0.8378	NPC322549
Intermediate Similarity	0.8378	NPC329081
Intermediate Similarity	0.8378	NPC323000
Intermediate Similarity	0.8378	NPC316470
Intermediate Similarity	0.8378	NPC325631
Intermediate Similarity	0.8378	NPC317811
Intermediate Similarity	0.8378	NPC323399
Intermediate Similarity	0.8378	NPC328959
Intermediate Similarity	0.8378	NPC326892
Intermediate Similarity	0.8378	NPC327780
Intermediate Similarity	0.8378	NPC324080
Intermediate Similarity	0.8378	NPC321676
Intermediate Similarity	0.8378	NPC325781
Intermediate Similarity	0.8378	NPC323380
Intermediate Similarity	0.8378	NPC327659
Intermediate Similarity	0.8378	NPC321375
Intermediate Similarity	0.8378	NPC319306
Intermediate Similarity	0.8378	NPC317316
Intermediate Similarity	0.8378	NPC327875
Intermediate Similarity	0.8378	NPC324901
Intermediate Similarity	0.8378	NPC464342
Intermediate Similarity	0.8378	NPC324435
Intermediate Similarity	0.8378	NPC328691
Intermediate Similarity	0.8378	NPC322936
Intermediate Similarity	0.8378	NPC327720
Intermediate Similarity	0.8378	NPC328272
Intermediate Similarity	0.8378	NPC329023
Intermediate Similarity	0.8378	NPC329183
Intermediate Similarity	0.8378	NPC319679
Intermediate Similarity	0.8378	NPC319816
Intermediate Similarity	0.8378	NPC325666
Intermediate Similarity	0.8378	NPC319523
Intermediate Similarity	0.8378	NPC328044
Intermediate Similarity	0.8378	NPC324013
Intermediate Similarity	0.8378	NPC319239
Intermediate Similarity	0.8378	NPC328795
Intermediate Similarity	0.8378	NPC326647
Intermediate Similarity	0.8378	NPC328398
Intermediate Similarity	0.8125	NPC322924
Intermediate Similarity	0.8108	NPC320354
Intermediate Similarity	0.775	NPC324180
Intermediate Similarity	0.775	NPC325408
Intermediate Similarity	0.775	NPC326439
Intermediate Similarity	0.775	NPC324121
Intermediate Similarity	0.775	NPC322226
Intermediate Similarity	0.775	NPC320930
Intermediate Similarity	0.775	NPC317172
Intermediate Similarity	0.775	NPC320938
Intermediate Similarity	0.775	NPC320295
Intermediate Similarity	0.775	NPC322089
Intermediate Similarity	0.775	NPC321265
Intermediate Similarity	0.775	NPC324510
Intermediate Similarity	0.775	NPC316583
Intermediate Similarity	0.775	NPC324956
Intermediate Similarity	0.775	NPC473559
Intermediate Similarity	0.775	NPC317152
Intermediate Similarity	0.775	NPC318910
Intermediate Similarity	0.775	NPC322258
Intermediate Similarity	0.775	NPC317499
Intermediate Similarity	0.775	NPC316578
Intermediate Similarity	0.775	NPC323492
Intermediate Similarity	0.775	NPC328828
Intermediate Similarity	0.775	NPC327752
Intermediate Similarity	0.775	NPC326804
Intermediate Similarity	0.775	NPC328424
Intermediate Similarity	0.775	NPC318726
Intermediate Similarity	0.775	NPC324878
Intermediate Similarity	0.775	NPC323978
Intermediate Similarity	0.775	NPC318830
Intermediate Similarity	0.775	NPC317891
Intermediate Similarity	0.775	NPC318933
Intermediate Similarity	0.775	NPC319198
Intermediate Similarity	0.775	NPC319768
Intermediate Similarity	0.775	NPC327919
Intermediate Similarity	0.775	NPC323397
Intermediate Similarity	0.775	NPC318683
Intermediate Similarity	0.775	NPC319096
Intermediate Similarity	0.775	NPC320794
Intermediate Similarity	0.775	NPC319112
Intermediate Similarity	0.775	NPC324981
Intermediate Similarity	0.775	NPC325884
Intermediate Similarity	0.775	NPC323586
Intermediate Similarity	0.775	NPC322889
Intermediate Similarity	0.775	NPC327657
Intermediate Similarity	0.775	NPC325000
Intermediate Similarity	0.775	NPC318983
Intermediate Similarity	0.775	NPC320322
Intermediate Similarity	0.775	NPC324376
Intermediate Similarity	0.775	NPC324177
Intermediate Similarity	0.775	NPC319848
Intermediate Similarity	0.775	NPC323865
Intermediate Similarity	0.775	NPC317546
Intermediate Similarity	0.775	NPC320474
Intermediate Similarity	0.775	NPC324232
Intermediate Similarity	0.775	NPC324743
Intermediate Similarity	0.775	NPC319084
Intermediate Similarity	0.775	NPC326300
Intermediate Similarity	0.775	NPC325647
Intermediate Similarity	0.775	NPC327037
Intermediate Similarity	0.775	NPC323191
Intermediate Similarity	0.775	NPC319504
Intermediate Similarity	0.775	NPC317301
Intermediate Similarity	0.775	NPC325630
Intermediate Similarity	0.775	NPC323950
Intermediate Similarity	0.775	NPC329367
Intermediate Similarity	0.775	NPC322485
Intermediate Similarity	0.775	NPC8767
Intermediate Similarity	0.775	NPC320851
Intermediate Similarity	0.775	NPC329102
Intermediate Similarity	0.775	NPC325575
Intermediate Similarity	0.775	NPC327306
Intermediate Similarity	0.775	NPC328260
Intermediate Similarity	0.775	NPC319360
Intermediate Similarity	0.775	NPC321776
Intermediate Similarity	0.775	NPC320390
Intermediate Similarity	0.775	NPC319703
Intermediate Similarity	0.775	NPC317338
Intermediate Similarity	0.775	NPC327100
Intermediate Similarity	0.775	NPC323281
Intermediate Similarity	0.775	NPC320983
Intermediate Similarity	0.775	NPC328168
Intermediate Similarity	0.775	NPC324448
Intermediate Similarity	0.775	NPC316707
Intermediate Similarity	0.775	NPC323986
Intermediate Similarity	0.775	NPC319541
Intermediate Similarity	0.775	NPC317385
Intermediate Similarity	0.775	NPC318013
Intermediate Similarity	0.775	NPC319442
Intermediate Similarity	0.775	NPC328878
Intermediate Similarity	0.775	NPC317315
Intermediate Similarity	0.775	NPC324864
Intermediate Similarity	0.775	NPC327553
Intermediate Similarity	0.775	NPC317785
Intermediate Similarity	0.775	NPC317468
Intermediate Similarity	0.775	NPC326794
Intermediate Similarity	0.775	NPC320595
Intermediate Similarity	0.775	NPC320641

Drug Structure

NPD3730 OpenBabel08211703112D 25 24 0 0 1 0 0 0 0 0999 V2000 7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 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 6.0622 -1.5000 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 5.1962 -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 4.3301 -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 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 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 3 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 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 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 -1.7321 -3.0000 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 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 H 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 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007758
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	344.26
ALogP	-3.3775
MLogP	3
XLogP	5.796
HDA	5
HBD	1
Rotatable Bonds	21
TPSA	72.83
RO5 Violation	2