NPASS drugs

Drug Information

Drug ID:	NPD8277
Drug Name:	colfosceril palmitate
Molecular Formula:	C40H80NO8P
Canonical SMILES:	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O
Standard InCHI:	InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/p+1/t38-/m1/s1
Standard InCHIKey:	KILNVBDSWZSGLL-KXQOOQHDSA-O
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD8277

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	91
0.1-0.2	2953
0.2-0.3	15318
0.3-0.4	9160
0.4-0.5	2965
0.5-0.6	350
0.6-0.7	31
0.7-0.8	11
0.8-0.85	2
0.85-0.9	0
0.9-0.95	7
0.95-1	2

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
High Similarity	0.9844	NPC320663
High Similarity	0.9844	NPC224700
High Similarity	0.9403	NPC54460
High Similarity	0.9254	NPC170963
High Similarity	0.9254	NPC324165
High Similarity	0.9254	NPC169976
High Similarity	0.9254	NPC114640
High Similarity	0.9254	NPC126366
High Similarity	0.9254	NPC33267
Intermediate Similarity	0.8267	NPC474702
Intermediate Similarity	0.8108	NPC330017
Intermediate Similarity	0.7848	NPC178758
Intermediate Similarity	0.7848	NPC196102
Intermediate Similarity	0.7763	NPC325936
Intermediate Similarity	0.7761	NPC201338
Intermediate Similarity	0.7761	NPC474627
Intermediate Similarity	0.7761	NPC328786
Intermediate Similarity	0.7465	NPC326651
Intermediate Similarity	0.7465	NPC325117
Intermediate Similarity	0.7465	NPC322319
Intermediate Similarity	0.7222	NPC238646
Intermediate Similarity	0.7188	NPC55678
Remote Similarity	0.6974	NPC470268
Remote Similarity	0.6974	NPC321873
Remote Similarity	0.697	NPC473872
Remote Similarity	0.6765	NPC53463
Remote Similarity	0.6765	NPC23155
Remote Similarity	0.6765	NPC320588
Remote Similarity	0.6765	NPC469937
Remote Similarity	0.6585	NPC473984
Remote Similarity	0.6582	NPC305223
Remote Similarity	0.6567	NPC287811
Remote Similarity	0.6406	NPC287231
Remote Similarity	0.6406	NPC47363
Remote Similarity	0.6301	NPC470363
Remote Similarity	0.6269	NPC26253
Remote Similarity	0.6203	NPC475930
Remote Similarity	0.6203	NPC127145
Remote Similarity	0.6173	NPC208657
Remote Similarity	0.6125	NPC474674
Remote Similarity	0.6119	NPC106872
Remote Similarity	0.6094	NPC203531
Remote Similarity	0.6094	NPC236579
Remote Similarity	0.6076	NPC475808
Remote Similarity	0.6076	NPC28348
Remote Similarity	0.6076	NPC473985
Remote Similarity	0.6076	NPC474299
Remote Similarity	0.6076	NPC474298
Remote Similarity	0.6067	NPC83839
Remote Similarity	0.6053	NPC54925
Remote Similarity	0.6022	NPC329906
Remote Similarity	0.6	NPC474675
Remote Similarity	0.6	NPC137620
Remote Similarity	0.597	NPC328497
Remote Similarity	0.597	NPC324004
Remote Similarity	0.5949	NPC475443
Remote Similarity	0.5949	NPC206601
Remote Similarity	0.5949	NPC473829
Remote Similarity	0.5942	NPC90904
Remote Similarity	0.5938	NPC53541
Remote Similarity	0.5882	NPC477145
Remote Similarity	0.5882	NPC473741
Remote Similarity	0.5875	NPC141481
Remote Similarity	0.5875	NPC473559
Remote Similarity	0.5875	NPC324981
Remote Similarity	0.5875	NPC48218
Remote Similarity	0.5867	NPC319131
Remote Similarity	0.5854	NPC477643
Remote Similarity	0.5854	NPC320865
Remote Similarity	0.5854	NPC477641
Remote Similarity	0.5854	NPC474403
Remote Similarity	0.5843	NPC320936
Remote Similarity	0.5821	NPC145045
Remote Similarity	0.5821	NPC63182
Remote Similarity	0.5821	NPC52700
Remote Similarity	0.5821	NPC12438
Remote Similarity	0.5821	NPC105329
Remote Similarity	0.5821	NPC30195
Remote Similarity	0.5814	NPC315535
Remote Similarity	0.5814	NPC315131
Remote Similarity	0.5814	NPC478017
Remote Similarity	0.5806	NPC159369
Remote Similarity	0.5806	NPC39290
Remote Similarity	0.5802	NPC285003
Remote Similarity	0.5802	NPC241265
Remote Similarity	0.5802	NPC473772
Remote Similarity	0.5802	NPC211428
Remote Similarity	0.58	NPC227622
Remote Similarity	0.5783	NPC206823
Remote Similarity	0.5783	NPC308096
Remote Similarity	0.5783	NPC291228
Remote Similarity	0.5781	NPC40597
Remote Similarity	0.5781	NPC165533
Remote Similarity	0.5781	NPC28598
Remote Similarity	0.5781	NPC149299
Remote Similarity	0.5781	NPC256163
Remote Similarity	0.5781	NPC250028
Remote Similarity	0.5781	NPC12156
Remote Similarity	0.5781	NPC161097
Remote Similarity	0.5778	NPC192025
Remote Similarity	0.5778	NPC125253
Remote Similarity	0.5778	NPC253975
Remote Similarity	0.5775	NPC325180
Remote Similarity	0.5775	NPC35816
Remote Similarity	0.5758	NPC317128
Remote Similarity	0.575	NPC127091
Remote Similarity	0.575	NPC104537
Remote Similarity	0.575	NPC148192
Remote Similarity	0.575	NPC271921
Remote Similarity	0.575	NPC469925
Remote Similarity	0.575	NPC330426
Remote Similarity	0.575	NPC22101
Remote Similarity	0.5735	NPC326957
Remote Similarity	0.5735	NPC81384
Remote Similarity	0.5732	NPC476660
Remote Similarity	0.573	NPC47135
Remote Similarity	0.5714	NPC86064
Remote Similarity	0.5699	NPC322966
Remote Similarity	0.5698	NPC316242
Remote Similarity	0.5696	NPC469926
Remote Similarity	0.5679	NPC50228
Remote Similarity	0.5679	NPC97736
Remote Similarity	0.5672	NPC273545
Remote Similarity	0.5667	NPC155670
Remote Similarity	0.5667	NPC145748
Remote Similarity	0.5667	NPC95478
Remote Similarity	0.5663	NPC185419
Remote Similarity	0.5663	NPC184550
Remote Similarity	0.5658	NPC174485
Remote Similarity	0.5652	NPC200618
Remote Similarity	0.5652	NPC477728
Remote Similarity	0.5652	NPC131770
Remote Similarity	0.5634	NPC100096
Remote Similarity	0.5625	NPC315525
Remote Similarity	0.5625	NPC80234
Remote Similarity	0.5625	NPC31551
Remote Similarity	0.5625	NPC219536
Remote Similarity	0.5625	NPC135043
Remote Similarity	0.5625	NPC223249
Remote Similarity	0.5616	NPC289979
Remote Similarity	0.561	NPC477642
Remote Similarity	0.5606	NPC67462
Remote Similarity	0.5604	NPC227051

Drug Structure

NPD8277 OpenBabel08211713002D 51 50 0 0 1 0 0 0 0 0999 V2000 -12.2679 2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2321 1.3301 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 -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 -11.7679 3.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7321 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7679 3.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7321 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2679 2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2321 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2679 2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2321 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7679 1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 -1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7679 1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2679 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2679 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7679 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7679 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2679 -1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2679 -1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7679 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.7321 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 -4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -4.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2679 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -5.5981 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 -0.2679 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 -5.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.2321 -2.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 41 1 0 0 0 0 4 41 1 0 0 0 0 5 41 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 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 34 35 1 0 0 0 0 34 41 1 0 0 0 0 35 47 1 0 0 0 0 36 46 1 0 0 0 0 37 38 1 0 0 0 0 37 48 1 0 0 0 0 38 36 1 6 0 0 0 38 49 1 0 0 0 0 39 42 2 0 0 0 0 39 46 1 0 0 0 0 40 43 2 0 0 0 0 40 49 1 0 0 0 0 44 50 2 0 0 0 0 45 50 1 0 0 0 0 45 51 1 0 0 0 0 47 50 1 0 0 0 0 48 50 1 0 0 0 0 M CHG 1 41 1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS	2799
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	734.57
ALogP	-8.8864
MLogP	4.76
XLogP	13.852
HDA	8
HBD	1
Rotatable Bonds	46
TPSA	118.17
RO5 Violation	2