NPASS drugs

Drug Information

Drug ID:	NPD3214
Drug Name:	ES-285
Molecular Formula:	C18H39NO
Canonical SMILES:	CCCCCCCCCCCCCCC[C@H]([C@@H](N)C)O
Standard InCHI:	"InChI=1S/C18H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17-18,20H,3-16,19H2,1-2H3/t17-,18+/m0/s1"
Standard InCHIKey:	YRYJJIXWWQLGGV-ZWKOTPCHSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3214

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	140651
0.1-0.2	65251
0.2-0.3	5115
0.3-0.4	546
0.4-0.5	59
0.5-0.6	101
0.6-0.7	4
0.7-0.8	3
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	5

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	NPC478319
High Similarity	1.0	NPC121062
High Similarity	1.0	NPC29222
High Similarity	1.0	NPC96966
High Similarity	1.0	NPC602997
High Similarity	0.8947	NPC474322
Intermediate Similarity	0.7083	NPC123814
Intermediate Similarity	0.7083	NPC327381
Intermediate Similarity	0.7083	NPC605349
Remote Similarity	0.68	NPC168308
Remote Similarity	0.68	NPC302569
Remote Similarity	0.6538	NPC604436
Remote Similarity	0.6296	NPC478318
Remote Similarity	0.5862	NPC540630
Remote Similarity	0.5862	NPC594696
Remote Similarity	0.5714	NPC319034
Remote Similarity	0.5714	NPC209205
Remote Similarity	0.5714	NPC61239
Remote Similarity	0.5714	NPC46315
Remote Similarity	0.5714	NPC206132
Remote Similarity	0.5714	NPC1748
Remote Similarity	0.5714	NPC94467
Remote Similarity	0.5714	NPC81297
Remote Similarity	0.5714	NPC191658
Remote Similarity	0.5714	NPC287379
Remote Similarity	0.5714	NPC72324
Remote Similarity	0.5714	NPC249484
Remote Similarity	0.5714	NPC97967
Remote Similarity	0.5714	NPC293746
Remote Similarity	0.5714	NPC193062
Remote Similarity	0.5714	NPC159747
Remote Similarity	0.5714	NPC88846
Remote Similarity	0.5714	NPC202744
Remote Similarity	0.5714	NPC279149
Remote Similarity	0.5714	NPC495206
Remote Similarity	0.5714	NPC540419
Remote Similarity	0.5714	NPC544705
Remote Similarity	0.5714	NPC582675
Remote Similarity	0.5714	NPC591562
Remote Similarity	0.5714	NPC592190
Remote Similarity	0.5556	NPC8979
Remote Similarity	0.5556	NPC322434
Remote Similarity	0.5556	NPC538172
Remote Similarity	0.5556	NPC606108
Remote Similarity	0.5517	NPC522030
Remote Similarity	0.5455	NPC204820
Remote Similarity	0.5455	NPC324094
Remote Similarity	0.5455	NPC174171
Remote Similarity	0.5455	NPC250148
Remote Similarity	0.5455	NPC177694
Remote Similarity	0.5455	NPC30277
Remote Similarity	0.5455	NPC101488
Remote Similarity	0.5455	NPC180102
Remote Similarity	0.5455	NPC322467
Remote Similarity	0.5455	NPC21535
Remote Similarity	0.5455	NPC279148
Remote Similarity	0.5455	NPC321955
Remote Similarity	0.5455	NPC70312
Remote Similarity	0.5455	NPC25992
Remote Similarity	0.5455	NPC189674
Remote Similarity	0.5455	NPC265374
Remote Similarity	0.5455	NPC150770
Remote Similarity	0.5455	NPC140939
Remote Similarity	0.5455	NPC171437
Remote Similarity	0.5455	NPC214046
Remote Similarity	0.5455	NPC287301
Remote Similarity	0.5455	NPC276813
Remote Similarity	0.5455	NPC512897
Remote Similarity	0.5455	NPC514959
Remote Similarity	0.5455	NPC515988
Remote Similarity	0.5455	NPC516998
Remote Similarity	0.5455	NPC536228
Remote Similarity	0.5455	NPC540012
Remote Similarity	0.5455	NPC547524
Remote Similarity	0.5455	NPC552643
Remote Similarity	0.5455	NPC554779
Remote Similarity	0.5455	NPC576636
Remote Similarity	0.5455	NPC588085
Remote Similarity	0.5455	NPC595841
Remote Similarity	0.5455	NPC595892
Remote Similarity	0.5455	NPC596561
Remote Similarity	0.5333	NPC47333
Remote Similarity	0.5312	NPC113224
Remote Similarity	0.5312	NPC489448
Remote Similarity	0.5312	NPC601273
Remote Similarity	0.5238	NPC182893
Remote Similarity	0.5238	NPC312734
Remote Similarity	0.5238	NPC110884
Remote Similarity	0.5238	NPC131810
Remote Similarity	0.5238	NPC151759
Remote Similarity	0.5238	NPC237275
Remote Similarity	0.5217	NPC57334
Remote Similarity	0.5217	NPC216875
Remote Similarity	0.5217	NPC324003
Remote Similarity	0.5217	NPC197505
Remote Similarity	0.5217	NPC216723
Remote Similarity	0.5217	NPC27321
Remote Similarity	0.5217	NPC300825
Remote Similarity	0.5217	NPC175834
Remote Similarity	0.5217	NPC276637
Remote Similarity	0.5217	NPC66124
Remote Similarity	0.5217	NPC227698
Remote Similarity	0.5217	NPC88118
Remote Similarity	0.5217	NPC72063
Remote Similarity	0.5217	NPC16952
Remote Similarity	0.5217	NPC110895
Remote Similarity	0.5217	NPC556523
Remote Similarity	0.5217	NPC584023
Remote Similarity	0.5172	NPC89176
Remote Similarity	0.5172	NPC321475
Remote Similarity	0.5172	NPC545595
Remote Similarity	0.5152	NPC319131
Remote Similarity	0.5152	NPC325045
Remote Similarity	0.5152	NPC607986

Drug Structure

NPD3214 OpenBabel08211702562D 23 22 0 0 1 0 0 0 0 0999 V2000 12.9904 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 12.9904 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 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 6.9282 2.0000 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 5.1962 2.0000 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 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 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 H 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 2 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 16 1 1 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007138
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	285.3
ALogP	-5.2404
MLogP	3.22
XLogP	7.4
HDA	2
HBD	2
Rotatable Bonds	19
TPSA	46.25
RO5 Violation	2