NPASS drugs

Drug Information

Drug ID:	NPD3205
Drug Name:	SKF-97426
Molecular Formula:	C18H36NO2
Canonical SMILES:	O=C(C(=C)C)OCCCCCCCCCCC[N+](C)(C)C
Standard InCHI:	InChI=1S/C18H36NO2/c1-17(2)18(20)21-16-14-12-10-8-6-7-9-11-13-15-19(3,4)5/h1,6-16H2,2-5H3/q+1
Standard InCHIKey:	LQOQBSTZJVHIMJ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3205

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	34
0.1-0.2	795
0.2-0.3	14504
0.3-0.4	10676
0.4-0.5	4234
0.5-0.6	628
0.6-0.7	16
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7895	NPC223675
Intermediate Similarity	0.7719	NPC68577
Intermediate Similarity	0.7193	NPC312547
Remote Similarity	0.6667	NPC310746
Remote Similarity	0.6377	NPC45097
Remote Similarity	0.6292	NPC150041
Remote Similarity	0.6279	NPC81195
Remote Similarity	0.625	NPC326651
Remote Similarity	0.625	NPC322319
Remote Similarity	0.625	NPC325117
Remote Similarity	0.6216	NPC474812
Remote Similarity	0.619	NPC250919
Remote Similarity	0.6154	NPC476344
Remote Similarity	0.6118	NPC469861
Remote Similarity	0.6118	NPC469860
Remote Similarity	0.6118	NPC130436
Remote Similarity	0.6087	NPC319991
Remote Similarity	0.6053	NPC469660
Remote Similarity	0.6	NPC218477
Remote Similarity	0.5974	NPC84038
Remote Similarity	0.5968	NPC172042
Remote Similarity	0.5965	NPC128996
Remote Similarity	0.5897	NPC474705
Remote Similarity	0.587	NPC175614
Remote Similarity	0.5867	NPC472266
Remote Similarity	0.5846	NPC142103
Remote Similarity	0.5833	NPC14437
Remote Similarity	0.5833	NPC270412
Remote Similarity	0.5833	NPC159773
Remote Similarity	0.5802	NPC325936
Remote Similarity	0.5769	NPC186531
Remote Similarity	0.575	NPC469414
Remote Similarity	0.575	NPC329826
Remote Similarity	0.5738	NPC203531
Remote Similarity	0.5738	NPC236579
Remote Similarity	0.5733	NPC248125
Remote Similarity	0.5696	NPC208657
Remote Similarity	0.5694	NPC229252
Remote Similarity	0.5694	NPC143857
Remote Similarity	0.5694	NPC79756
Remote Similarity	0.5694	NPC299730
Remote Similarity	0.5692	NPC207815
Remote Similarity	0.5676	NPC34883
Remote Similarity	0.5667	NPC159568
Remote Similarity	0.5663	NPC471768
Remote Similarity	0.5652	NPC128061
Remote Similarity	0.5652	NPC28779
Remote Similarity	0.5652	NPC200845
Remote Similarity	0.5652	NPC223677
Remote Similarity	0.5652	NPC10316
Remote Similarity	0.5638	NPC52820
Remote Similarity	0.5625	NPC140287
Remote Similarity	0.5625	NPC470994
Remote Similarity	0.5614	NPC196442
Remote Similarity	0.5614	NPC223374
Remote Similarity	0.5614	NPC301398
Remote Similarity	0.5614	NPC86545
Remote Similarity	0.5606	NPC236338

Drug Structure

NPD3205 OpenBabel08211702562D 21 20 0 0 0 0 0 0 0 0999 V2000 7.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 6.9282 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 -1.0000 -0.0000 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 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.0000 6.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 17 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 19 1 0 0 0 0 6 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 15 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 M CHG 1 19 1 M END $$$$

External Identifiers

TTD	DIB009216
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	298.27
ALogP	-2.643
MLogP	3.11
XLogP	4.653
HDA	2
HBD	0
Rotatable Bonds	18
TPSA	26.3
RO5 Violation	1