NPASS drugs

Drug Information

Drug ID:	NPD8278
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/t38-/m1/s1
Standard InCHIKey:	KILNVBDSWZSGLL-KXQOOQHDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8278

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	94
0.1-0.2	3418
0.2-0.3	15400
0.3-0.4	9168
0.4-0.5	2445
0.5-0.6	321
0.6-0.7	21
0.7-0.8	13
0.8-0.85	1
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	1.0	NPC320663
High Similarity	1.0	NPC224700
High Similarity	0.9254	NPC54460
High Similarity	0.9104	NPC33267
High Similarity	0.9104	NPC324165
High Similarity	0.9104	NPC126366
High Similarity	0.9104	NPC170963
High Similarity	0.9104	NPC169976
High Similarity	0.9104	NPC114640
Intermediate Similarity	0.8133	NPC474702
Intermediate Similarity	0.7973	NPC330017
Intermediate Similarity	0.7867	NPC325936
Intermediate Similarity	0.7722	NPC196102
Intermediate Similarity	0.7722	NPC178758
Intermediate Similarity	0.7612	NPC328786
Intermediate Similarity	0.7612	NPC474627
Intermediate Similarity	0.7612	NPC201338
Intermediate Similarity	0.7571	NPC326651
Intermediate Similarity	0.7571	NPC325117
Intermediate Similarity	0.7571	NPC322319
Intermediate Similarity	0.7302	NPC55678
Intermediate Similarity	0.7083	NPC238646
Intermediate Similarity	0.7077	NPC473872
Remote Similarity	0.6842	NPC470268
Remote Similarity	0.6842	NPC321873
Remote Similarity	0.6667	NPC287811
Remote Similarity	0.6618	NPC320588
Remote Similarity	0.6618	NPC469937
Remote Similarity	0.6618	NPC23155
Remote Similarity	0.6618	NPC53463
Remote Similarity	0.6508	NPC47363
Remote Similarity	0.6508	NPC287231
Remote Similarity	0.6463	NPC473984
Remote Similarity	0.6456	NPC305223
Remote Similarity	0.625	NPC208657
Remote Similarity	0.619	NPC203531
Remote Similarity	0.619	NPC236579
Remote Similarity	0.6164	NPC470363
Remote Similarity	0.6133	NPC54925
Remote Similarity	0.6119	NPC26253
Remote Similarity	0.6076	NPC127145
Remote Similarity	0.6076	NPC475930
Remote Similarity	0.6032	NPC53541
Remote Similarity	0.6	NPC474674
Remote Similarity	0.597	NPC106872
Remote Similarity	0.5955	NPC83839
Remote Similarity	0.5952	NPC473741
Remote Similarity	0.5952	NPC477145
Remote Similarity	0.5949	NPC28348
Remote Similarity	0.5949	NPC474299
Remote Similarity	0.5949	NPC474298
Remote Similarity	0.5949	NPC473985
Remote Similarity	0.5949	NPC475808
Remote Similarity	0.5914	NPC329906
Remote Similarity	0.5909	NPC63182
Remote Similarity	0.5909	NPC145045
Remote Similarity	0.5909	NPC52700
Remote Similarity	0.5909	NPC105329
Remote Similarity	0.5875	NPC474675
Remote Similarity	0.5875	NPC137620
Remote Similarity	0.5873	NPC250028
Remote Similarity	0.5873	NPC165533
Remote Similarity	0.5873	NPC256163
Remote Similarity	0.5873	NPC149299
Remote Similarity	0.5873	NPC28598
Remote Similarity	0.5873	NPC40597
Remote Similarity	0.5873	NPC12156
Remote Similarity	0.5873	NPC161097
Remote Similarity	0.5857	NPC325180
Remote Similarity	0.5857	NPC35816
Remote Similarity	0.5846	NPC317128
Remote Similarity	0.5823	NPC206601
Remote Similarity	0.5823	NPC475443
Remote Similarity	0.5823	NPC473829
Remote Similarity	0.5821	NPC326957
Remote Similarity	0.5821	NPC328497
Remote Similarity	0.5821	NPC324004
Remote Similarity	0.5797	NPC90904
Remote Similarity	0.5769	NPC469926
Remote Similarity	0.5758	NPC273545
Remote Similarity	0.575	NPC48218
Remote Similarity	0.575	NPC141481
Remote Similarity	0.575	NPC324981
Remote Similarity	0.575	NPC473559
Remote Similarity	0.5733	NPC319131
Remote Similarity	0.5732	NPC477643
Remote Similarity	0.5732	NPC320865
Remote Similarity	0.5732	NPC477641
Remote Similarity	0.5732	NPC474403
Remote Similarity	0.573	NPC320936
Remote Similarity	0.5714	NPC219536
Remote Similarity	0.5714	NPC80234
Remote Similarity	0.5714	NPC223249
Remote Similarity	0.5714	NPC31551
Remote Similarity	0.57	NPC227622
Remote Similarity	0.5699	NPC39290
Remote Similarity	0.5699	NPC159369
Remote Similarity	0.5698	NPC315535
Remote Similarity	0.5698	NPC478017
Remote Similarity	0.5698	NPC315131
Remote Similarity	0.5696	NPC135043
Remote Similarity	0.5696	NPC315525
Remote Similarity	0.5679	NPC241265
Remote Similarity	0.5679	NPC211428
Remote Similarity	0.5679	NPC285003
Remote Similarity	0.5679	NPC473772
Remote Similarity	0.5672	NPC30195
Remote Similarity	0.5672	NPC12438
Remote Similarity	0.5667	NPC192025
Remote Similarity	0.5667	NPC125253
Remote Similarity	0.5667	NPC253975
Remote Similarity	0.5663	NPC178919
Remote Similarity	0.5663	NPC308096
Remote Similarity	0.5663	NPC291228
Remote Similarity	0.5663	NPC263281
Remote Similarity	0.5663	NPC206823
Remote Similarity	0.5625	NPC148192
Remote Similarity	0.5625	NPC127091
Remote Similarity	0.5625	NPC330426
Remote Similarity	0.5625	NPC469925
Remote Similarity	0.5625	NPC22101
Remote Similarity	0.5625	NPC104537
Remote Similarity	0.5625	NPC271921
Remote Similarity	0.5618	NPC47135
Remote Similarity	0.561	NPC476660

Drug Structure

NPD8278 OpenBabel08211713002D 50 49 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 -10.7942 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 -9.9282 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 -9.9282 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 -9.0622 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 -9.0622 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 -8.1962 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 -8.1962 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 -7.3301 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 -7.3301 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 -6.4641 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 -6.4641 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 -5.5981 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 -5.5981 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 5 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 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 1 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 47 50 1 0 0 0 0 48 50 1 0 0 0 0 M CHG 2 41 1 45 -1 M END $$$$

External Identifiers

TTD	DIB006997
DrugBank	DB09114
ChEMBL	CHEMBL1200737
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	72999
CAS Number	63-89-8

Drug Properties

Molecular Weight	733.56
ALogP	-9.5642
MLogP	4.76
XLogP	13.852
HDA	8
HBD	0
Rotatable Bonds	46
TPSA	121
RO5 Violation	2