NPASS drugs

Drug Information

Drug ID:	NPD5790
Drug Name:
Molecular Formula:	C23H40O5
Canonical SMILES:	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)OC(C)C)O)O
Standard InCHI:	InChI=1S/C23H40O5/c1-4-5-8-11-18(24)14-15-20-19(21(25)16-22(20)26)12-9-6-7-10-13-23(27)28-17(2)3/h6,9,14-15,17-22,24-26H,4-5,7-8,10-13,16H2,1-3H3/b9-6-,15-14+/t18-,19+,20+,21-,22+/m0/s1
Standard InCHIKey:	FPABVZYYTCHNMK-YNRDDPJXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5790

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	96
0.1-0.2	662
0.2-0.3	3205
0.3-0.4	9659
0.4-0.5	7520
0.5-0.6	5559
0.6-0.7	3828
0.7-0.8	346
0.8-0.85	5
0.85-0.9	3
0.9-0.95	3
0.95-1	4

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	0.973	NPC27949
High Similarity	0.973	NPC260814
High Similarity	0.973	NPC39547
High Similarity	0.973	NPC323249
High Similarity	0.9351	NPC316844
High Similarity	0.9351	NPC88735
High Similarity	0.9136	NPC316629
High Similarity	0.8608	NPC201225
High Similarity	0.8519	NPC7414
High Similarity	0.85	NPC115418
Intermediate Similarity	0.8462	NPC279537
Intermediate Similarity	0.8395	NPC47031
Intermediate Similarity	0.8171	NPC191711
Intermediate Similarity	0.8148	NPC55304
Intermediate Similarity	0.8148	NPC226226
Intermediate Similarity	0.7901	NPC476439
Intermediate Similarity	0.7857	NPC474252
Intermediate Similarity	0.7821	NPC4299
Intermediate Similarity	0.7805	NPC192006
Intermediate Similarity	0.7802	NPC54905
Intermediate Similarity	0.7802	NPC314009
Intermediate Similarity	0.7738	NPC52861
Intermediate Similarity	0.7738	NPC470241
Intermediate Similarity	0.7722	NPC319163
Intermediate Similarity	0.7722	NPC67076
Intermediate Similarity	0.7711	NPC475210
Intermediate Similarity	0.7711	NPC164308
Intermediate Similarity	0.7701	NPC184461
Intermediate Similarity	0.7701	NPC477668
Intermediate Similarity	0.7692	NPC470436
Intermediate Similarity	0.7692	NPC101622
Intermediate Similarity	0.7684	NPC118405
Intermediate Similarity	0.7683	NPC474278
Intermediate Similarity	0.7674	NPC476804
Intermediate Similarity	0.7654	NPC113639
Intermediate Similarity	0.7647	NPC89555
Intermediate Similarity	0.7634	NPC161493
Intermediate Similarity	0.7625	NPC477085
Intermediate Similarity	0.7625	NPC470435
Intermediate Similarity	0.7614	NPC475405
Intermediate Similarity	0.7609	NPC213698
Intermediate Similarity	0.7609	NPC170120
Intermediate Similarity	0.759	NPC127526
Intermediate Similarity	0.7586	NPC255307
Intermediate Similarity	0.7564	NPC273508
Intermediate Similarity	0.7564	NPC209327
Intermediate Similarity	0.7564	NPC224532
Intermediate Similarity	0.7558	NPC472473
Intermediate Similarity	0.7558	NPC131669
Intermediate Similarity	0.7558	NPC477667
Intermediate Similarity	0.7558	NPC473390
Intermediate Similarity	0.7558	NPC169575
Intermediate Similarity	0.7558	NPC40746
Intermediate Similarity	0.7556	NPC472466
Intermediate Similarity	0.7556	NPC473448
Intermediate Similarity	0.7529	NPC112868
Intermediate Similarity	0.7529	NPC472471
Intermediate Similarity	0.7529	NPC24417
Intermediate Similarity	0.7528	NPC475712
Intermediate Similarity	0.7527	NPC213078
Intermediate Similarity	0.75	NPC127019
Intermediate Similarity	0.75	NPC472254
Intermediate Similarity	0.75	NPC477087
Intermediate Similarity	0.75	NPC321728
Intermediate Similarity	0.75	NPC475461
Intermediate Similarity	0.75	NPC305475
Intermediate Similarity	0.75	NPC477086
Intermediate Similarity	0.7473	NPC475925
Intermediate Similarity	0.7473	NPC472468
Intermediate Similarity	0.7471	NPC96259
Intermediate Similarity	0.7471	NPC295799
Intermediate Similarity	0.7471	NPC191476
Intermediate Similarity	0.7471	NPC475732
Intermediate Similarity	0.7471	NPC114979
Intermediate Similarity	0.7471	NPC158756
Intermediate Similarity	0.7471	NPC141193
Intermediate Similarity	0.747	NPC281296
Intermediate Similarity	0.747	NPC116177
Intermediate Similarity	0.747	NPC7563
Intermediate Similarity	0.747	NPC320630
Intermediate Similarity	0.7447	NPC87090
Intermediate Similarity	0.7447	NPC472290
Intermediate Similarity	0.7447	NPC107243
Intermediate Similarity	0.7442	NPC229825
Intermediate Similarity	0.7436	NPC99619
Intermediate Similarity	0.7436	NPC26500
Intermediate Similarity	0.7419	NPC52044
Intermediate Similarity	0.7419	NPC67584
Intermediate Similarity	0.7419	NPC472469
Intermediate Similarity	0.7416	NPC237540
Intermediate Similarity	0.7416	NPC86005
Intermediate Similarity	0.7416	NPC477959
Intermediate Similarity	0.7396	NPC150923
Intermediate Similarity	0.7386	NPC329738
Intermediate Similarity	0.7386	NPC165162
Intermediate Similarity	0.7386	NPC470755
Intermediate Similarity	0.7381	NPC267231
Intermediate Similarity	0.7381	NPC108816
Intermediate Similarity	0.7381	NPC218817
Intermediate Similarity	0.7381	NPC93763
Intermediate Similarity	0.7381	NPC11796
Intermediate Similarity	0.7381	NPC121200
Intermediate Similarity	0.7375	NPC318766
Intermediate Similarity	0.7368	NPC221615
Intermediate Similarity	0.7363	NPC469368
Intermediate Similarity	0.7356	NPC128246
Intermediate Similarity	0.7356	NPC69469
Intermediate Similarity	0.7356	NPC116543
Intermediate Similarity	0.7349	NPC110461
Intermediate Similarity	0.7349	NPC68819
Intermediate Similarity	0.7349	NPC61863
Intermediate Similarity	0.7349	NPC12740
Intermediate Similarity	0.734	NPC18019
Intermediate Similarity	0.734	NPC24956
Intermediate Similarity	0.7333	NPC476805
Intermediate Similarity	0.7333	NPC294480
Intermediate Similarity	0.7333	NPC476803
Intermediate Similarity	0.7326	NPC315731
Intermediate Similarity	0.7326	NPC325031
Intermediate Similarity	0.7317	NPC474280
Intermediate Similarity	0.7312	NPC7165
Intermediate Similarity	0.7312	NPC472467
Intermediate Similarity	0.7303	NPC278283
Intermediate Similarity	0.7303	NPC116575
Intermediate Similarity	0.7303	NPC469910
Intermediate Similarity	0.7294	NPC139712
Intermediate Similarity	0.7294	NPC167881
Intermediate Similarity	0.7294	NPC98557
Intermediate Similarity	0.7294	NPC471537
Intermediate Similarity	0.7294	NPC86971
Intermediate Similarity	0.7294	NPC89128
Intermediate Similarity	0.7283	NPC45269
Intermediate Similarity	0.7273	NPC60315
Intermediate Similarity	0.7273	NPC165287
Intermediate Similarity	0.7273	NPC474776
Intermediate Similarity	0.7273	NPC82297
Intermediate Similarity	0.7263	NPC57416
Intermediate Similarity	0.7263	NPC469432
Intermediate Similarity	0.7263	NPC475894
Intermediate Similarity	0.7263	NPC475438
Intermediate Similarity	0.7262	NPC97516
Intermediate Similarity	0.7262	NPC40049
Intermediate Similarity	0.7262	NPC84360
Intermediate Similarity	0.7262	NPC107668
Intermediate Similarity	0.7253	NPC477215
Intermediate Similarity	0.7253	NPC476388
Intermediate Similarity	0.7253	NPC155479
Intermediate Similarity	0.725	NPC22301
Intermediate Similarity	0.7245	NPC475334
Intermediate Similarity	0.7245	NPC475623
Intermediate Similarity	0.7245	NPC473694
Intermediate Similarity	0.7245	NPC183570
Intermediate Similarity	0.7241	NPC26624
Intermediate Similarity	0.7237	NPC321838
Intermediate Similarity	0.7237	NPC320305
Intermediate Similarity	0.7237	NPC113293
Intermediate Similarity	0.7237	NPC201939
Intermediate Similarity	0.7237	NPC328776
Intermediate Similarity	0.7234	NPC476487
Intermediate Similarity	0.7234	NPC476488
Intermediate Similarity	0.7234	NPC304886
Intermediate Similarity	0.7229	NPC329852
Intermediate Similarity	0.7229	NPC199445
Intermediate Similarity	0.7222	NPC312215
Intermediate Similarity	0.7222	NPC128644
Intermediate Similarity	0.7216	NPC115899
Intermediate Similarity	0.7216	NPC477356
Intermediate Similarity	0.7216	NPC477950
Intermediate Similarity	0.7215	NPC271921
Intermediate Similarity	0.7215	NPC127091
Intermediate Similarity	0.7215	NPC104537
Intermediate Similarity	0.7215	NPC22101
Intermediate Similarity	0.7215	NPC148192
Intermediate Similarity	0.7215	NPC25298
Intermediate Similarity	0.7215	NPC330426
Intermediate Similarity	0.7209	NPC472470
Intermediate Similarity	0.7191	NPC125290
Intermediate Similarity	0.7191	NPC28887
Intermediate Similarity	0.7188	NPC477355
Intermediate Similarity	0.7179	NPC255863
Intermediate Similarity	0.7179	NPC245947
Intermediate Similarity	0.7179	NPC136164
Intermediate Similarity	0.7176	NPC196653
Intermediate Similarity	0.7176	NPC172066
Intermediate Similarity	0.7176	NPC471465
Intermediate Similarity	0.7174	NPC313670
Intermediate Similarity	0.7174	NPC475855
Intermediate Similarity	0.7174	NPC129419
Intermediate Similarity	0.7174	NPC46281
Intermediate Similarity	0.7174	NPC123854
Intermediate Similarity	0.7172	NPC181104
Intermediate Similarity	0.7172	NPC475331
Intermediate Similarity	0.7172	NPC80809
Intermediate Similarity	0.7172	NPC288502
Intermediate Similarity	0.7172	NPC309190
Intermediate Similarity	0.7172	NPC121518
Intermediate Similarity	0.7172	NPC103298
Intermediate Similarity	0.7172	NPC201144
Intermediate Similarity	0.7172	NPC475335
Intermediate Similarity	0.7159	NPC1761

Drug Structure

NPD5790 OpenBabel08211708292D 31 31 0 0 1 0 0 0 0 0999 V2000 5.9280 -3.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 7.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3271 8.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 -2.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7469 -2.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7248 2.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 3.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 -2.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 2.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 4.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 -1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 5.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 7.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 -1.5135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6544 6.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 -2.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2967 5.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 7.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 -2.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 3.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 28 1 0 0 0 0 18 11 1 6 0 0 0 18 24 1 0 0 0 0 19 12 1 6 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 15 1 1 0 0 0 20 22 1 0 0 0 0 21 25 1 6 0 0 0 22 26 1 6 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002812
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5283077
ChEBI
CAS Number

Drug Properties

Molecular Weight	396.29
ALogP	-2.5715
MLogP	3.44
XLogP	4.407
HDA	5
HBD	3
Rotatable Bonds	20
TPSA	86.99
RO5 Violation	1