NPASS drugs

Drug Information

Drug ID:	NPD7324
Drug Name:	eflucimibe
Molecular Formula:	C29H43NO2S
Canonical SMILES:	CCCCCCCCCCCCS[C@H](C(=O)Nc1cc(C)c(c(c1C)C)O)c1ccccc1
Standard InCHI:	InChI=1S/C29H43NO2S/c1-5-6-7-8-9-10-11-12-13-17-20-33-28(25-18-15-14-16-19-25)29(32)30-26-21-22(2)27(31)24(4)23(26)3/h14-16,18-19,21,28,31H,5-13,17,20H2,1-4H3,(H,30,32)/t28-/m0/s1
Standard InCHIKey:	ZXEIEKDGPVTZLD-NDEPHWFRSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7324

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	218
0.1-0.2	1279
0.2-0.3	5035
0.3-0.4	7561
0.4-0.5	10229
0.5-0.6	6181
0.6-0.7	376
0.7-0.8	11
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.7714	NPC469671
Intermediate Similarity	0.7714	NPC126676
Intermediate Similarity	0.7697	NPC146370
Intermediate Similarity	0.7232	NPC139506
Intermediate Similarity	0.7232	NPC292143
Intermediate Similarity	0.7167	NPC471778
Intermediate Similarity	0.7143	NPC469497
Intermediate Similarity	0.7143	NPC106833
Intermediate Similarity	0.7143	NPC470090
Intermediate Similarity	0.709	NPC128751
Intermediate Similarity	0.7044	NPC298449
Remote Similarity	0.698	NPC9894
Remote Similarity	0.694	NPC474814
Remote Similarity	0.694	NPC112336
Remote Similarity	0.6939	NPC317727
Remote Similarity	0.6923	NPC204156
Remote Similarity	0.6915	NPC100573
Remote Similarity	0.6915	NPC207873
Remote Similarity	0.6915	NPC90185
Remote Similarity	0.6911	NPC246700
Remote Similarity	0.6889	NPC199737
Remote Similarity	0.6866	NPC222561
Remote Similarity	0.6802	NPC17677
Remote Similarity	0.6788	NPC474059
Remote Similarity	0.6788	NPC5630
Remote Similarity	0.6761	NPC144691
Remote Similarity	0.6752	NPC222982
Remote Similarity	0.6751	NPC153042
Remote Similarity	0.673	NPC251071
Remote Similarity	0.6719	NPC33902
Remote Similarity	0.6719	NPC276674
Remote Similarity	0.6703	NPC469915
Remote Similarity	0.6702	NPC302235
Remote Similarity	0.67	NPC471489
Remote Similarity	0.6667	NPC316282
Remote Similarity	0.6667	NPC204867
Remote Similarity	0.6648	NPC93653
Remote Similarity	0.6608	NPC316574
Remote Similarity	0.6602	NPC25961
Remote Similarity	0.6601	NPC133156
Remote Similarity	0.6597	NPC472163
Remote Similarity	0.6579	NPC474815
Remote Similarity	0.6564	NPC320088
Remote Similarity	0.6561	NPC471743
Remote Similarity	0.6537	NPC308943
Remote Similarity	0.6536	NPC322283
Remote Similarity	0.6526	NPC477187
Remote Similarity	0.6526	NPC285941
Remote Similarity	0.6492	NPC88363
Remote Similarity	0.6482	NPC276517
Remote Similarity	0.6477	NPC323798
Remote Similarity	0.6471	NPC33507
Remote Similarity	0.6456	NPC193777
Remote Similarity	0.645	NPC303214
Remote Similarity	0.6448	NPC469428
Remote Similarity	0.6447	NPC474904
Remote Similarity	0.6437	NPC242933
Remote Similarity	0.6437	NPC315051
Remote Similarity	0.6437	NPC238108
Remote Similarity	0.6437	NPC150712
Remote Similarity	0.6433	NPC253476
Remote Similarity	0.6432	NPC475983
Remote Similarity	0.6425	NPC237649
Remote Similarity	0.6425	NPC300596
Remote Similarity	0.6424	NPC176208
Remote Similarity	0.6415	NPC293151
Remote Similarity	0.641	NPC49184
Remote Similarity	0.6396	NPC477998
Remote Similarity	0.6392	NPC99723
Remote Similarity	0.6392	NPC470317
Remote Similarity	0.6386	NPC193906
Remote Similarity	0.6386	NPC23080
Remote Similarity	0.6377	NPC270918
Remote Similarity	0.6373	NPC283810
Remote Similarity	0.6373	NPC166169
Remote Similarity	0.6368	NPC477185
Remote Similarity	0.6345	NPC21425
Remote Similarity	0.6344	NPC289776
Remote Similarity	0.6344	NPC191863
Remote Similarity	0.6344	NPC133470
Remote Similarity	0.6343	NPC181526
Remote Similarity	0.634	NPC190461
Remote Similarity	0.6332	NPC203628
Remote Similarity	0.6332	NPC92803
Remote Similarity	0.633	NPC182131
Remote Similarity	0.6324	NPC138830
Remote Similarity	0.6321	NPC472331
Remote Similarity	0.6321	NPC55470
Remote Similarity	0.6321	NPC274002
Remote Similarity	0.6321	NPC126515
Remote Similarity	0.6313	NPC18890
Remote Similarity	0.6303	NPC32322
Remote Similarity	0.6303	NPC48353
Remote Similarity	0.6303	NPC241001
Remote Similarity	0.6303	NPC259703
Remote Similarity	0.6298	NPC478075
Remote Similarity	0.6296	NPC280799
Remote Similarity	0.6294	NPC150308
Remote Similarity	0.6294	NPC477432
Remote Similarity	0.6293	NPC232600
Remote Similarity	0.6291	NPC469928
Remote Similarity	0.6289	NPC298320
Remote Similarity	0.6287	NPC170333
Remote Similarity	0.6286	NPC303951
Remote Similarity	0.6283	NPC307640
Remote Similarity	0.6281	NPC313293
Remote Similarity	0.628	NPC301292
Remote Similarity	0.628	NPC313112
Remote Similarity	0.6278	NPC2672
Remote Similarity	0.6276	NPC190007
Remote Similarity	0.6271	NPC472241
Remote Similarity	0.6269	NPC78284
Remote Similarity	0.6269	NPC470485
Remote Similarity	0.6269	NPC45850
Remote Similarity	0.6267	NPC478141
Remote Similarity	0.6264	NPC470082
Remote Similarity	0.6262	NPC288759
Remote Similarity	0.6261	NPC477516
Remote Similarity	0.6256	NPC23294
Remote Similarity	0.6256	NPC294375
Remote Similarity	0.6256	NPC474188
Remote Similarity	0.625	NPC219233
Remote Similarity	0.625	NPC170170
Remote Similarity	0.625	NPC211468
Remote Similarity	0.6244	NPC249405
Remote Similarity	0.6244	NPC213308
Remote Similarity	0.6244	NPC94943
Remote Similarity	0.6243	NPC242000
Remote Similarity	0.6242	NPC478121
Remote Similarity	0.6239	NPC51388
Remote Similarity	0.6237	NPC471122
Remote Similarity	0.6237	NPC29647
Remote Similarity	0.6236	NPC308197
Remote Similarity	0.6235	NPC17374
Remote Similarity	0.6232	NPC476098
Remote Similarity	0.6228	NPC121168
Remote Similarity	0.6225	NPC71124
Remote Similarity	0.6224	NPC471785
Remote Similarity	0.6224	NPC192939
Remote Similarity	0.6224	NPC311936
Remote Similarity	0.6224	NPC215747
Remote Similarity	0.6222	NPC470579
Remote Similarity	0.6222	NPC6786
Remote Similarity	0.622	NPC328694
Remote Similarity	0.6215	NPC43477
Remote Similarity	0.6215	NPC323123
Remote Similarity	0.6205	NPC39822
Remote Similarity	0.6205	NPC265383
Remote Similarity	0.6203	NPC79328
Remote Similarity	0.6203	NPC315368
Remote Similarity	0.6199	NPC96024
Remote Similarity	0.6199	NPC48248
Remote Similarity	0.6198	NPC73280
Remote Similarity	0.6197	NPC471741
Remote Similarity	0.6193	NPC119579
Remote Similarity	0.6193	NPC179704
Remote Similarity	0.619	NPC275145
Remote Similarity	0.6188	NPC254957
Remote Similarity	0.6188	NPC212799
Remote Similarity	0.6186	NPC126556
Remote Similarity	0.6185	NPC149379
Remote Similarity	0.6181	NPC206186
Remote Similarity	0.6178	NPC81247
Remote Similarity	0.6178	NPC288430
Remote Similarity	0.6178	NPC476573
Remote Similarity	0.6178	NPC35627
Remote Similarity	0.6173	NPC260118
Remote Similarity	0.6169	NPC470483
Remote Similarity	0.6168	NPC162935
Remote Similarity	0.6168	NPC154696
Remote Similarity	0.6168	NPC249340
Remote Similarity	0.6167	NPC125852
Remote Similarity	0.6167	NPC472242
Remote Similarity	0.6165	NPC315491
Remote Similarity	0.6165	NPC45459
Remote Similarity	0.6163	NPC276238
Remote Similarity	0.6162	NPC28425
Remote Similarity	0.6158	NPC314252
Remote Similarity	0.6158	NPC230313
Remote Similarity	0.6158	NPC243626
Remote Similarity	0.6158	NPC472243
Remote Similarity	0.6154	NPC142956
Remote Similarity	0.6154	NPC199273
Remote Similarity	0.6154	NPC173978
Remote Similarity	0.615	NPC291359
Remote Similarity	0.615	NPC301163
Remote Similarity	0.615	NPC119722
Remote Similarity	0.6143	NPC283117
Remote Similarity	0.6142	NPC212535
Remote Similarity	0.614	NPC8305
Remote Similarity	0.614	NPC268763
Remote Similarity	0.614	NPC66177
Remote Similarity	0.6139	NPC99666
Remote Similarity	0.6138	NPC189116
Remote Similarity	0.6138	NPC159319
Remote Similarity	0.6136	NPC43218
Remote Similarity	0.6134	NPC129624
Remote Similarity	0.6134	NPC475607
Remote Similarity	0.6132	NPC474366
Remote Similarity	0.6131	NPC11250

Drug Structure

NPD7324 OpenBabel08211711362D 35 36 0 0 1 0 0 0 0 0999 V2000 -2.5981 11.5000 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 2.5981 -0.5000 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 -1.7321 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 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 17 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 25 2 0 0 0 0 19 25 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 27 2 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 1 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 32 2 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009984
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	469.30
ALogP	-1.5527
MLogP	4.21
XLogP	10.538
HDA	2
HBD	2
Rotatable Bonds	21
TPSA	74.63
RO5 Violation	2