NPASS drugs

Drug Information

Drug ID:	NPD6950
Drug Name:	"ether lipid (liposomal), TLC"
Molecular Formula:	C27H58NO6P
Canonical SMILES:	CCCCCCCCCCCCCCCCCCOCC(COP(=O)(OCC[N+](C)(C)C)[O-])OC
Standard InCHI:	"InChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h27H,6-26H2,1-5H3"
Standard InCHIKey:	MHFRGQHAERHWKZ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6950

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	137743
0.1-0.2	71371
0.2-0.3	1705
0.3-0.4	240
0.4-0.5	603
0.5-0.6	23
0.6-0.7	48
0.7-0.8	4
0.8-0.85	2
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	0.8222	NPC322378
Intermediate Similarity	0.8222	NPC322312
Intermediate Similarity	0.7551	NPC319669
Intermediate Similarity	0.7551	NPC319767
Intermediate Similarity	0.7551	NPC328134
Intermediate Similarity	0.7255	NPC320300
Remote Similarity	0.6905	NPC611973
Remote Similarity	0.6727	NPC317625
Remote Similarity	0.6727	NPC325865
Remote Similarity	0.6727	NPC323577
Remote Similarity	0.6727	NPC320318
Remote Similarity	0.6727	NPC317858
Remote Similarity	0.6727	NPC322555
Remote Similarity	0.6727	NPC326218
Remote Similarity	0.6727	NPC327274
Remote Similarity	0.6727	NPC328284
Remote Similarity	0.6727	NPC325472
Remote Similarity	0.6667	NPC54460
Remote Similarity	0.6531	NPC321315
Remote Similarity	0.6379	NPC325936
Remote Similarity	0.6379	NPC324827
Remote Similarity	0.6379	NPC317707
Remote Similarity	0.6379	NPC322493
Remote Similarity	0.6379	NPC321121
Remote Similarity	0.6379	NPC326802
Remote Similarity	0.6379	NPC319563
Remote Similarity	0.6379	NPC323871
Remote Similarity	0.6379	NPC323195
Remote Similarity	0.6379	NPC175048
Remote Similarity	0.6379	NPC323160
Remote Similarity	0.6379	NPC322234
Remote Similarity	0.6379	NPC320255
Remote Similarity	0.6379	NPC317273
Remote Similarity	0.6379	NPC318310
Remote Similarity	0.6379	NPC322166
Remote Similarity	0.6379	NPC316793
Remote Similarity	0.6379	NPC325469
Remote Similarity	0.6379	NPC319043
Remote Similarity	0.6379	NPC329247
Remote Similarity	0.6379	NPC320729
Remote Similarity	0.6327	NPC328786
Remote Similarity	0.6327	NPC201338
Remote Similarity	0.6327	NPC555160
Remote Similarity	0.619	NPC63804
Remote Similarity	0.619	NPC482657
Remote Similarity	0.619	NPC482659
Remote Similarity	0.619	NPC482658
Remote Similarity	0.6167	NPC318893
Remote Similarity	0.6167	NPC316534
Remote Similarity	0.6167	NPC328964
Remote Similarity	0.6167	NPC317188
Remote Similarity	0.6167	NPC319437
Remote Similarity	0.6167	NPC499571
Remote Similarity	0.6047	NPC473872
Remote Similarity	0.5882	NPC324406
Remote Similarity	0.5636	NPC305223
Remote Similarity	0.5636	NPC66599
Remote Similarity	0.5636	NPC517262
Remote Similarity	0.5556	NPC474627
Remote Similarity	0.5556	NPC503886
Remote Similarity	0.5472	NPC318710
Remote Similarity	0.5472	NPC224700
Remote Similarity	0.5472	NPC328785
Remote Similarity	0.5472	NPC323695
Remote Similarity	0.5472	NPC320663
Remote Similarity	0.5472	NPC318733
Remote Similarity	0.5472	NPC317974
Remote Similarity	0.5472	NPC491289
Remote Similarity	0.5472	NPC608472
Remote Similarity	0.537	NPC238646
Remote Similarity	0.5357	NPC569285
Remote Similarity	0.5254	NPC474674
Remote Similarity	0.5254	NPC551357
Remote Similarity	0.5088	NPC127145
Remote Similarity	0.5088	NPC475930
Remote Similarity	0.5088	NPC560502
Remote Similarity	0.5088	NPC573820

Drug Structure

NPD6950 OpenBabel08211710282D 35 34 0 0 1 0 0 0 0 0999 V2000 17.0000 2.1962 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 0.5000 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 3.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5000 3.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0000 2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5000 1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.0000 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 4.5000 -3.8660 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 3.0000 -4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7321 0.0000 C 0 0 3 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 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.1340 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5000 -5.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -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 0.5000 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -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 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 31 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 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 31 1 0 0 0 0 29 35 2 0 0 0 0 30 35 1 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 M CHG 2 28 1 30 -1 M END $$$$

External Identifiers

TTD	DIB004099
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	523.4
ALogP	-6.8172
MLogP	3.55
XLogP	7.426
HDA	6
HBD	0
Rotatable Bonds	33
TPSA	86.86
RO5 Violation	2