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 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	111659
0.1-0.2	94736
0.2-0.3	3344
0.3-0.4	925
0.4-0.5	418
0.5-0.6	34
0.6-0.7	165
0.7-0.8	1
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
Intermediate Similarity	0.7059	NPC319831
Remote Similarity	0.6863	NPC325080
Remote Similarity	0.6863	NPC313291
Remote Similarity	0.6863	NPC328794
Remote Similarity	0.6863	NPC513793
Remote Similarity	0.6731	NPC318710
Remote Similarity	0.6731	NPC224700
Remote Similarity	0.6731	NPC328785
Remote Similarity	0.6731	NPC327079
Remote Similarity	0.6731	NPC61449
Remote Similarity	0.6731	NPC323695
Remote Similarity	0.6731	NPC320663
Remote Similarity	0.6731	NPC318733
Remote Similarity	0.6731	NPC317974
Remote Similarity	0.6731	NPC491289
Remote Similarity	0.6731	NPC608472
Remote Similarity	0.6316	NPC317748
Remote Similarity	0.6316	NPC326330
Remote Similarity	0.6316	NPC328045
Remote Similarity	0.6316	NPC320067
Remote Similarity	0.6316	NPC326698
Remote Similarity	0.6316	NPC323331
Remote Similarity	0.6316	NPC317234
Remote Similarity	0.6316	NPC317249
Remote Similarity	0.6316	NPC328349
Remote Similarity	0.6316	NPC322336
Remote Similarity	0.6316	NPC316714
Remote Similarity	0.6316	NPC329355
Remote Similarity	0.6316	NPC327245
Remote Similarity	0.6316	NPC327708
Remote Similarity	0.6316	NPC320041
Remote Similarity	0.6316	NPC319455
Remote Similarity	0.6316	NPC320893
Remote Similarity	0.6316	NPC322454
Remote Similarity	0.625	NPC514838
Remote Similarity	0.625	NPC538614
Remote Similarity	0.614	NPC328502
Remote Similarity	0.614	NPC328527
Remote Similarity	0.614	NPC321464
Remote Similarity	0.614	NPC318909
Remote Similarity	0.614	NPC241569
Remote Similarity	0.614	NPC329176
Remote Similarity	0.614	NPC323568
Remote Similarity	0.614	NPC320203
Remote Similarity	0.614	NPC503666
Remote Similarity	0.6122	NPC322029
Remote Similarity	0.6034	NPC321091
Remote Similarity	0.6034	NPC322220
Remote Similarity	0.6034	NPC321720
Remote Similarity	0.6034	NPC317261
Remote Similarity	0.6034	NPC322153
Remote Similarity	0.6034	NPC324418
Remote Similarity	0.6034	NPC317276
Remote Similarity	0.6034	NPC101815
Remote Similarity	0.6034	NPC318220
Remote Similarity	0.6034	NPC323141
Remote Similarity	0.6034	NPC316758
Remote Similarity	0.6034	NPC318940
Remote Similarity	0.6034	NPC323604
Remote Similarity	0.6034	NPC318911
Remote Similarity	0.6034	NPC318548
Remote Similarity	0.6034	NPC320954
Remote Similarity	0.6034	NPC326441
Remote Similarity	0.6034	NPC328695
Remote Similarity	0.6034	NPC324518
Remote Similarity	0.6034	NPC327426
Remote Similarity	0.6034	NPC325512
Remote Similarity	0.6034	NPC328401
Remote Similarity	0.6034	NPC316619
Remote Similarity	0.6034	NPC316983
Remote Similarity	0.6034	NPC322625
Remote Similarity	0.6034	NPC317260
Remote Similarity	0.6034	NPC323796
Remote Similarity	0.6034	NPC323339
Remote Similarity	0.6034	NPC317694
Remote Similarity	0.6034	NPC322303
Remote Similarity	0.6034	NPC323214
Remote Similarity	0.6034	NPC320544
Remote Similarity	0.6034	NPC319517
Remote Similarity	0.6034	NPC324625
Remote Similarity	0.6034	NPC318879
Remote Similarity	0.6034	NPC320556
Remote Similarity	0.6034	NPC319866
Remote Similarity	0.6034	NPC324402
Remote Similarity	0.6034	NPC321621
Remote Similarity	0.6034	NPC324463
Remote Similarity	0.6034	NPC318387
Remote Similarity	0.6034	NPC318941
Remote Similarity	0.6034	NPC324719
Remote Similarity	0.6034	NPC326861
Remote Similarity	0.6034	NPC326497
Remote Similarity	0.6034	NPC321071
Remote Similarity	0.6034	NPC326670
Remote Similarity	0.6034	NPC317577
Remote Similarity	0.6034	NPC328115
Remote Similarity	0.6034	NPC326707
Remote Similarity	0.6034	NPC325289
Remote Similarity	0.6034	NPC328268
Remote Similarity	0.6034	NPC175560
Remote Similarity	0.6034	NPC321044
Remote Similarity	0.6034	NPC327885
Remote Similarity	0.6034	NPC322789
Remote Similarity	0.6034	NPC328472
Remote Similarity	0.6034	NPC320980
Remote Similarity	0.6034	NPC320800
Remote Similarity	0.6034	NPC317884
Remote Similarity	0.6034	NPC321558
Remote Similarity	0.6034	NPC327935
Remote Similarity	0.6034	NPC318610
Remote Similarity	0.6034	NPC320648
Remote Similarity	0.6034	NPC324710
Remote Similarity	0.6034	NPC325832
Remote Similarity	0.6034	NPC318503
Remote Similarity	0.6034	NPC324486
Remote Similarity	0.6034	NPC320885
Remote Similarity	0.6034	NPC329594
Remote Similarity	0.6034	NPC324993
Remote Similarity	0.6034	NPC326314
Remote Similarity	0.6034	NPC326367
Remote Similarity	0.6034	NPC564104
Remote Similarity	0.6	NPC324222
Remote Similarity	0.6	NPC321414
Remote Similarity	0.6	NPC317115
Remote Similarity	0.6	NPC317855
Remote Similarity	0.6	NPC322440
Remote Similarity	0.6	NPC326110
Remote Similarity	0.6	NPC316660
Remote Similarity	0.6	NPC321420
Remote Similarity	0.6	NPC317008
Remote Similarity	0.6	NPC326051
Remote Similarity	0.6	NPC316648
Remote Similarity	0.6	NPC321684
Remote Similarity	0.6	NPC325278
Remote Similarity	0.6	NPC319989
Remote Similarity	0.6	NPC55678
Remote Similarity	0.6	NPC326308
Remote Similarity	0.6	NPC230828
Remote Similarity	0.6	NPC322255
Remote Similarity	0.6	NPC319878
Remote Similarity	0.6	NPC283356
Remote Similarity	0.6	NPC325787
Remote Similarity	0.6	NPC324605
Remote Similarity	0.6	NPC321249
Remote Similarity	0.6	NPC324856
Remote Similarity	0.6	NPC306179
Remote Similarity	0.6	NPC320530
Remote Similarity	0.6	NPC319231
Remote Similarity	0.6	NPC489083
Remote Similarity	0.6	NPC322115
Remote Similarity	0.6	NPC291289
Remote Similarity	0.6	NPC319925
Remote Similarity	0.6	NPC319328
Remote Similarity	0.6	NPC328934
Remote Similarity	0.6	NPC322348
Remote Similarity	0.6	NPC320363
Remote Similarity	0.6	NPC318883
Remote Similarity	0.6	NPC322157
Remote Similarity	0.6	NPC321209
Remote Similarity	0.6	NPC324675
Remote Similarity	0.6	NPC219632
Remote Similarity	0.6	NPC321639
Remote Similarity	0.6	NPC320369
Remote Similarity	0.6	NPC324188
Remote Similarity	0.6	NPC320286
Remote Similarity	0.6	NPC164700
Remote Similarity	0.6	NPC509712
Remote Similarity	0.5932	NPC327151
Remote Similarity	0.5926	NPC314120
Remote Similarity	0.5926	NPC292701
Remote Similarity	0.5918	NPC602940
Remote Similarity	0.5902	NPC321275
Remote Similarity	0.5902	NPC317804
Remote Similarity	0.5902	NPC320351
Remote Similarity	0.5902	NPC328341
Remote Similarity	0.5902	NPC318621
Remote Similarity	0.5902	NPC316576
Remote Similarity	0.5902	NPC325052
Remote Similarity	0.5902	NPC328966
Remote Similarity	0.5902	NPC318614
Remote Similarity	0.5902	NPC324221
Remote Similarity	0.5902	NPC322173
Remote Similarity	0.5902	NPC320841
Remote Similarity	0.5893	NPC516857
Remote Similarity	0.5833	NPC325981
Remote Similarity	0.5833	NPC322917
Remote Similarity	0.5833	NPC323764
Remote Similarity	0.5833	NPC327706
Remote Similarity	0.5833	NPC20683
Remote Similarity	0.5833	NPC317393
Remote Similarity	0.5806	NPC323481
Remote Similarity	0.5806	NPC329300
Remote Similarity	0.5806	NPC316513
Remote Similarity	0.5806	NPC320042
Remote Similarity	0.5806	NPC317967
Remote Similarity	0.5806	NPC318655
Remote Similarity	0.5806	NPC317129
Remote Similarity	0.5806	NPC321280
Remote Similarity	0.5806	NPC317133
Remote Similarity	0.5806	NPC318256
Remote Similarity	0.5806	NPC327530

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	0
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