NPASS drugs

Drug Information

Drug ID:	NPD3198
Drug Name:
Molecular Formula:	C18H34O3
Canonical SMILES:	CCCCCCC1CCC(C1CCCCCCC(=O)O)O
Standard InCHI:	"InChI=1S/C18H34O3/c1-2-3-4-7-10-15-13-14-17(19)16(15)11-8-5-6-9-12-18(20)21/h15-17,19H,2-14H2,1H3,(H,20,21)"
Standard InCHIKey:	NMAOJFAMEOVURT-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3198

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	91726
0.1-0.2	109870
0.2-0.3	8535
0.3-0.4	950
0.4-0.5	519
0.5-0.6	104
0.6-0.7	21
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6579	NPC181769
Remote Similarity	0.6579	NPC497048
Remote Similarity	0.6579	NPC516024
Remote Similarity	0.6579	NPC540855
Remote Similarity	0.6579	NPC582975
Remote Similarity	0.6579	NPC584741
Remote Similarity	0.6579	NPC595826
Remote Similarity	0.6	NPC140604
Remote Similarity	0.6	NPC186735
Remote Similarity	0.6	NPC325266
Remote Similarity	0.6	NPC324004
Remote Similarity	0.6	NPC169883
Remote Similarity	0.6	NPC328497
Remote Similarity	0.6	NPC293927
Remote Similarity	0.6	NPC189646
Remote Similarity	0.6	NPC504878
Remote Similarity	0.6	NPC505474
Remote Similarity	0.6	NPC532616
Remote Similarity	0.6	NPC545341
Remote Similarity	0.6	NPC568051
Remote Similarity	0.6	NPC610603
Remote Similarity	0.5897	NPC24340
Remote Similarity	0.5897	NPC53254
Remote Similarity	0.5897	NPC327861
Remote Similarity	0.5897	NPC107467
Remote Similarity	0.5854	NPC527183
Remote Similarity	0.5854	NPC562804
Remote Similarity	0.575	NPC493850
Remote Similarity	0.5641	NPC151156
Remote Similarity	0.5641	NPC318564
Remote Similarity	0.561	NPC255289
Remote Similarity	0.561	NPC502036
Remote Similarity	0.561	NPC505335
Remote Similarity	0.561	NPC527747
Remote Similarity	0.561	NPC536580
Remote Similarity	0.561	NPC586437
Remote Similarity	0.5577	NPC88735
Remote Similarity	0.5556	NPC605210
Remote Similarity	0.5556	NPC96146
Remote Similarity	0.5556	NPC19047
Remote Similarity	0.5556	NPC72394
Remote Similarity	0.5556	NPC604218
Remote Similarity	0.5556	NPC261080
Remote Similarity	0.5556	NPC608084
Remote Similarity	0.5556	NPC258000
Remote Similarity	0.5556	NPC37132
Remote Similarity	0.5556	NPC92656
Remote Similarity	0.5556	NPC602184
Remote Similarity	0.5556	NPC605254
Remote Similarity	0.5556	NPC603559
Remote Similarity	0.5556	NPC171382
Remote Similarity	0.5556	NPC165208
Remote Similarity	0.5556	NPC52607
Remote Similarity	0.5556	NPC301696
Remote Similarity	0.5556	NPC196924
Remote Similarity	0.5556	NPC307783
Remote Similarity	0.5556	NPC154186
Remote Similarity	0.5556	NPC149184
Remote Similarity	0.5556	NPC602818
Remote Similarity	0.5556	NPC115061
Remote Similarity	0.5556	NPC42926
Remote Similarity	0.5556	NPC236566
Remote Similarity	0.5556	NPC611698
Remote Similarity	0.5556	NPC251059
Remote Similarity	0.5556	NPC300228
Remote Similarity	0.5556	NPC283274
Remote Similarity	0.5556	NPC32021
Remote Similarity	0.5556	NPC165967
Remote Similarity	0.5556	NPC14227
Remote Similarity	0.5556	NPC576959
Remote Similarity	0.5556	NPC590628
Remote Similarity	0.5526	NPC7086
Remote Similarity	0.5526	NPC172307
Remote Similarity	0.5526	NPC55023
Remote Similarity	0.5526	NPC21844
Remote Similarity	0.5526	NPC65265
Remote Similarity	0.5526	NPC74789
Remote Similarity	0.5526	NPC65314
Remote Similarity	0.5526	NPC555809
Remote Similarity	0.5526	NPC584522
Remote Similarity	0.5526	NPC597616
Remote Similarity	0.55	NPC324756
Remote Similarity	0.55	NPC323120
Remote Similarity	0.55	NPC316713
Remote Similarity	0.5476	NPC497294
Remote Similarity	0.5476	NPC585235
Remote Similarity	0.5385	NPC328418
Remote Similarity	0.5385	NPC542327
Remote Similarity	0.5385	NPC550775
Remote Similarity	0.5349	NPC540348
Remote Similarity	0.5319	NPC532205
Remote Similarity	0.5319	NPC578225
Remote Similarity	0.5283	NPC319007
Remote Similarity	0.5283	NPC326711
Remote Similarity	0.5283	NPC496393
Remote Similarity	0.5278	NPC155263
Remote Similarity	0.5273	NPC47031
Remote Similarity	0.525	NPC168661
Remote Similarity	0.525	NPC55907
Remote Similarity	0.525	NPC177251
Remote Similarity	0.525	NPC220383
Remote Similarity	0.525	NPC129310
Remote Similarity	0.525	NPC321828
Remote Similarity	0.525	NPC314679
Remote Similarity	0.525	NPC19756
Remote Similarity	0.525	NPC563697
Remote Similarity	0.525	NPC564571
Remote Similarity	0.525	NPC598207
Remote Similarity	0.5227	NPC136369
Remote Similarity	0.5128	NPC324126
Remote Similarity	0.5128	NPC517489
Remote Similarity	0.5128	NPC539859
Remote Similarity	0.5128	NPC562676
Remote Similarity	0.5128	NPC588466
Remote Similarity	0.5128	NPC597184
Remote Similarity	0.5122	NPC327262
Remote Similarity	0.5122	NPC317132
Remote Similarity	0.5106	NPC286731
Remote Similarity	0.5106	NPC318244
Remote Similarity	0.5106	NPC320535
Remote Similarity	0.5106	NPC319633
Remote Similarity	0.5106	NPC319815
Remote Similarity	0.5106	NPC166737
Remote Similarity	0.5106	NPC556342
Remote Similarity	0.5106	NPC574303

Drug Structure

NPD3198 OpenBabel08211702562D 23 23 0 0 1 0 0 0 0 0999 V2000 5.0949 3.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3871 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 2.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -0.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 1.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 6 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 15 1 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001541
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	68764
ChEBI
CAS Number

Drug Properties

Molecular Weight	298.25
ALogP	-3.1018
MLogP	3.11
XLogP	5.95
HDA	3
HBD	2
Rotatable Bonds	15
TPSA	57.53
RO5 Violation	2