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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8278

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	114939
0.1-0.2	91092
0.2-0.3	3553
0.3-0.4	996
0.4-0.5	348
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	120
0.85-0.9	71
0.9-0.95	0
0.95-1	9

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	NPC318710
High Similarity	1.0	NPC224700
High Similarity	1.0	NPC328785
High Similarity	1.0	NPC323695
High Similarity	1.0	NPC320663
High Similarity	1.0	NPC318733
High Similarity	1.0	NPC317974
High Similarity	1.0	NPC491289
High Similarity	1.0	NPC608472
High Similarity	0.875	NPC321091
High Similarity	0.875	NPC322220
High Similarity	0.875	NPC321720
High Similarity	0.875	NPC317261
High Similarity	0.875	NPC322153
High Similarity	0.875	NPC324418
High Similarity	0.875	NPC317276
High Similarity	0.875	NPC318220
High Similarity	0.875	NPC323141
High Similarity	0.875	NPC316758
High Similarity	0.875	NPC318940
High Similarity	0.875	NPC323604
High Similarity	0.875	NPC318911
High Similarity	0.875	NPC318548
High Similarity	0.875	NPC320954
High Similarity	0.875	NPC326441
High Similarity	0.875	NPC328695
High Similarity	0.875	NPC324518
High Similarity	0.875	NPC327426
High Similarity	0.875	NPC325512
High Similarity	0.875	NPC328401
High Similarity	0.875	NPC316619
High Similarity	0.875	NPC316983
High Similarity	0.875	NPC322625
High Similarity	0.875	NPC317260
High Similarity	0.875	NPC323796
High Similarity	0.875	NPC323339
High Similarity	0.875	NPC317694
High Similarity	0.875	NPC322303
High Similarity	0.875	NPC323214
High Similarity	0.875	NPC320544
High Similarity	0.875	NPC324625
High Similarity	0.875	NPC318879
High Similarity	0.875	NPC320556
High Similarity	0.875	NPC324402
High Similarity	0.875	NPC321621
High Similarity	0.875	NPC324463
High Similarity	0.875	NPC318387
High Similarity	0.875	NPC318941
High Similarity	0.875	NPC324719
High Similarity	0.875	NPC326861
High Similarity	0.875	NPC326497
High Similarity	0.875	NPC321071
High Similarity	0.875	NPC326670
High Similarity	0.875	NPC317577
High Similarity	0.875	NPC328115
High Similarity	0.875	NPC326707
High Similarity	0.875	NPC325289
High Similarity	0.875	NPC328268
High Similarity	0.875	NPC175560
High Similarity	0.875	NPC321044
High Similarity	0.875	NPC327885
High Similarity	0.875	NPC322789
High Similarity	0.875	NPC328472
High Similarity	0.875	NPC320980
High Similarity	0.875	NPC320800
High Similarity	0.875	NPC317884
High Similarity	0.875	NPC321558
High Similarity	0.875	NPC327935
High Similarity	0.875	NPC318610
High Similarity	0.875	NPC320648
High Similarity	0.875	NPC324710
High Similarity	0.875	NPC325832
High Similarity	0.875	NPC318503
High Similarity	0.875	NPC324486
High Similarity	0.875	NPC320885
High Similarity	0.875	NPC329594
High Similarity	0.875	NPC324993
High Similarity	0.875	NPC326314
High Similarity	0.875	NPC326367
High Similarity	0.875	NPC564104
Intermediate Similarity	0.8444	NPC324406
Intermediate Similarity	0.8444	NPC321315
Intermediate Similarity	0.8235	NPC326096
Intermediate Similarity	0.8235	NPC326799
Intermediate Similarity	0.8235	NPC326525
Intermediate Similarity	0.8235	NPC325451
Intermediate Similarity	0.8235	NPC326495
Intermediate Similarity	0.8235	NPC327768
Intermediate Similarity	0.8235	NPC327991
Intermediate Similarity	0.8235	NPC322430
Intermediate Similarity	0.8235	NPC325667
Intermediate Similarity	0.8235	NPC323649
Intermediate Similarity	0.8235	NPC323791
Intermediate Similarity	0.8235	NPC317440
Intermediate Similarity	0.8235	NPC323827
Intermediate Similarity	0.8235	NPC316804
Intermediate Similarity	0.8235	NPC329363
Intermediate Similarity	0.8235	NPC319592
Intermediate Similarity	0.8235	NPC320145
Intermediate Similarity	0.8235	NPC320739
Intermediate Similarity	0.8235	NPC327176
Intermediate Similarity	0.8235	NPC316664
Intermediate Similarity	0.8235	NPC321718
Intermediate Similarity	0.8235	NPC322441
Intermediate Similarity	0.8235	NPC326907
Intermediate Similarity	0.8235	NPC328570
Intermediate Similarity	0.8235	NPC323150
Intermediate Similarity	0.8235	NPC322993
Intermediate Similarity	0.8235	NPC321643
Intermediate Similarity	0.8235	NPC319388
Intermediate Similarity	0.8235	NPC322609
Intermediate Similarity	0.8235	NPC324196
Intermediate Similarity	0.8235	NPC317424
Intermediate Similarity	0.8235	NPC321529
Intermediate Similarity	0.8235	NPC325755
Intermediate Similarity	0.8235	NPC319794
Intermediate Similarity	0.8235	NPC319876
Intermediate Similarity	0.8235	NPC324975
Intermediate Similarity	0.8235	NPC322270
Intermediate Similarity	0.8235	NPC320906
Intermediate Similarity	0.8235	NPC322839
Intermediate Similarity	0.8235	NPC326081
Intermediate Similarity	0.8235	NPC323704
Intermediate Similarity	0.8235	NPC328142
Intermediate Similarity	0.8235	NPC319134
Intermediate Similarity	0.8235	NPC327784
Intermediate Similarity	0.8235	NPC323430
Intermediate Similarity	0.8235	NPC326045
Intermediate Similarity	0.8235	NPC327971
Intermediate Similarity	0.8235	NPC328549
Intermediate Similarity	0.8235	NPC318141
Intermediate Similarity	0.8235	NPC317306
Intermediate Similarity	0.8235	NPC318245
Intermediate Similarity	0.8235	NPC324639
Intermediate Similarity	0.8235	NPC327472
Intermediate Similarity	0.8235	NPC319081
Intermediate Similarity	0.8235	NPC326258
Intermediate Similarity	0.8235	NPC324656
Intermediate Similarity	0.8235	NPC320940
Intermediate Similarity	0.8235	NPC327446
Intermediate Similarity	0.8235	NPC328544
Intermediate Similarity	0.8235	NPC324324
Intermediate Similarity	0.8235	NPC319939
Intermediate Similarity	0.8235	NPC327621
Intermediate Similarity	0.8235	NPC328621
Intermediate Similarity	0.8235	NPC317925
Intermediate Similarity	0.8235	NPC325055
Intermediate Similarity	0.8235	NPC325569
Intermediate Similarity	0.8235	NPC319196
Intermediate Similarity	0.8235	NPC321271
Intermediate Similarity	0.8235	NPC324345
Intermediate Similarity	0.8235	NPC323355
Intermediate Similarity	0.8235	NPC321715
Intermediate Similarity	0.8235	NPC320811
Intermediate Similarity	0.8235	NPC327244
Intermediate Similarity	0.8235	NPC325108
Intermediate Similarity	0.8235	NPC325280
Intermediate Similarity	0.8235	NPC316615
Intermediate Similarity	0.8235	NPC317486
Intermediate Similarity	0.8235	NPC325250
Intermediate Similarity	0.8235	NPC324915
Intermediate Similarity	0.8235	NPC323307
Intermediate Similarity	0.8235	NPC317906
Intermediate Similarity	0.8235	NPC325029
Intermediate Similarity	0.8235	NPC326221
Intermediate Similarity	0.8235	NPC318002
Intermediate Similarity	0.8235	NPC319820
Intermediate Similarity	0.8235	NPC323092
Intermediate Similarity	0.8235	NPC327979
Intermediate Similarity	0.8235	NPC328931
Intermediate Similarity	0.8235	NPC320511
Intermediate Similarity	0.8235	NPC319750
Intermediate Similarity	0.8235	NPC327172
Intermediate Similarity	0.8235	NPC327098
Intermediate Similarity	0.8235	NPC321654
Intermediate Similarity	0.8235	NPC117724
Intermediate Similarity	0.8235	NPC321260
Intermediate Similarity	0.8235	NPC320395
Intermediate Similarity	0.8235	NPC318509
Intermediate Similarity	0.8235	NPC322139
Intermediate Similarity	0.8235	NPC320424
Intermediate Similarity	0.8235	NPC324118
Intermediate Similarity	0.8235	NPC319168
Intermediate Similarity	0.8235	NPC325966
Intermediate Similarity	0.8235	NPC324329
Intermediate Similarity	0.8235	NPC323659
Intermediate Similarity	0.8235	NPC321735
Intermediate Similarity	0.8235	NPC319896
Intermediate Similarity	0.8235	NPC327422
Intermediate Similarity	0.8235	NPC326987
Intermediate Similarity	0.8235	NPC316879
Intermediate Similarity	0.8235	NPC323799
Intermediate Similarity	0.8235	NPC320246
Intermediate Similarity	0.8235	NPC320600
Intermediate Similarity	0.8235	NPC491288
Intermediate Similarity	0.8077	NPC320344
Intermediate Similarity	0.8077	NPC322169
Intermediate Similarity	0.8077	NPC325112
Intermediate Similarity	0.8077	NPC317088
Intermediate Similarity	0.8077	NPC321250

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	0
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