NPASS drugs

Drug Information

Drug ID:	NPD7798
Drug Name:	Glycerol Phenylbutyrate
Molecular Formula:	C33H38O6
Canonical SMILES:	O=C(OC(COC(=O)CCCc1ccccc1)COC(=O)CCCc1ccccc1)CCCc1ccccc1
Standard InCHI:	InChI=1S/C33H38O6/c34-31(22-10-19-27-13-4-1-5-14-27)37-25-30(39-33(36)24-12-21-29-17-8-3-9-18-29)26-38-32(35)23-11-20-28-15-6-2-7-16-28/h1-9,13-18,30H,10-12,19-26H2
Standard InCHIKey:	ZSDBFLMJVAGKOU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7798

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	163
0.1-0.2	633
0.2-0.3	1393
0.3-0.4	4241
0.4-0.5	10003
0.5-0.6	12488
0.6-0.7	1786
0.7-0.8	178
0.8-0.85	5
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	0.8421	NPC9822
Intermediate Similarity	0.8269	NPC474111
Intermediate Similarity	0.8269	NPC329705
Intermediate Similarity	0.8191	NPC475710
Intermediate Similarity	0.8041	NPC231591
Intermediate Similarity	0.7946	NPC469574
Intermediate Similarity	0.7905	NPC19136
Intermediate Similarity	0.7812	NPC294134
Intermediate Similarity	0.7778	NPC84288
Intermediate Similarity	0.7768	NPC473507
Intermediate Similarity	0.7767	NPC271475
Intermediate Similarity	0.77	NPC141607
Intermediate Similarity	0.77	NPC187725
Intermediate Similarity	0.7692	NPC221825
Intermediate Similarity	0.7684	NPC323103
Intermediate Similarity	0.767	NPC270654
Intermediate Similarity	0.7664	NPC269457
Intermediate Similarity	0.7615	NPC40178
Intermediate Similarity	0.7604	NPC44830
Intermediate Similarity	0.7604	NPC288903
Intermediate Similarity	0.7604	NPC270507
Intermediate Similarity	0.757	NPC269644
Intermediate Similarity	0.7568	NPC474689
Intermediate Similarity	0.7565	NPC64340
Intermediate Similarity	0.7547	NPC474112
Intermediate Similarity	0.7525	NPC317645
Intermediate Similarity	0.7524	NPC7435
Intermediate Similarity	0.7523	NPC47536
Intermediate Similarity	0.75	NPC477767
Intermediate Similarity	0.75	NPC476096
Intermediate Similarity	0.75	NPC103387
Intermediate Similarity	0.75	NPC103048
Intermediate Similarity	0.75	NPC226041
Intermediate Similarity	0.7476	NPC206764
Intermediate Similarity	0.7474	NPC121800
Intermediate Similarity	0.7474	NPC127343
Intermediate Similarity	0.7455	NPC281604
Intermediate Similarity	0.7451	NPC77273
Intermediate Similarity	0.7436	NPC243059
Intermediate Similarity	0.7436	NPC280827
Intermediate Similarity	0.7426	NPC240108
Intermediate Similarity	0.7426	NPC213156
Intermediate Similarity	0.7411	NPC234376
Intermediate Similarity	0.7395	NPC108286
Intermediate Similarity	0.7368	NPC170484
Intermediate Similarity	0.7368	NPC272260
Intermediate Similarity	0.7364	NPC21929
Intermediate Similarity	0.7364	NPC20485
Intermediate Similarity	0.7364	NPC156648
Intermediate Similarity	0.7358	NPC476042
Intermediate Similarity	0.7355	NPC473082
Intermediate Similarity	0.7345	NPC265002
Intermediate Similarity	0.734	NPC9796
Intermediate Similarity	0.7339	NPC472361
Intermediate Similarity	0.7333	NPC469742
Intermediate Similarity	0.7333	NPC289201
Intermediate Similarity	0.732	NPC121478
Intermediate Similarity	0.732	NPC73637
Intermediate Similarity	0.7315	NPC160382
Intermediate Similarity	0.7297	NPC469636
Intermediate Similarity	0.7295	NPC171007
Intermediate Similarity	0.7295	NPC190849
Intermediate Similarity	0.7295	NPC473423
Intermediate Similarity	0.729	NPC42211
Intermediate Similarity	0.729	NPC128248
Intermediate Similarity	0.729	NPC94487
Intermediate Similarity	0.729	NPC136810
Intermediate Similarity	0.729	NPC158623
Intermediate Similarity	0.729	NPC133809
Intermediate Similarity	0.7281	NPC172525
Intermediate Similarity	0.7273	NPC95965
Intermediate Similarity	0.7273	NPC475905
Intermediate Similarity	0.7273	NPC25385
Intermediate Similarity	0.7273	NPC193640
Intermediate Similarity	0.7273	NPC477251
Intermediate Similarity	0.7273	NPC142326
Intermediate Similarity	0.7273	NPC94751
Intermediate Similarity	0.7257	NPC158282
Intermediate Similarity	0.725	NPC140561
Intermediate Similarity	0.725	NPC141970
Intermediate Similarity	0.7245	NPC285773
Intermediate Similarity	0.7238	NPC12695
Intermediate Similarity	0.7236	NPC471025
Intermediate Similarity	0.7236	NPC195224
Intermediate Similarity	0.7222	NPC474820
Intermediate Similarity	0.7222	NPC472437
Intermediate Similarity	0.7222	NPC475978
Intermediate Similarity	0.7217	NPC217111
Intermediate Similarity	0.7213	NPC136453
Intermediate Similarity	0.7212	NPC23453
Intermediate Similarity	0.7212	NPC34243
Intermediate Similarity	0.7203	NPC202015
Intermediate Similarity	0.7196	NPC118343
Intermediate Similarity	0.7193	NPC128368
Intermediate Similarity	0.719	NPC473881
Intermediate Similarity	0.7188	NPC139901
Intermediate Similarity	0.7188	NPC151405
Intermediate Similarity	0.7182	NPC474307
Intermediate Similarity	0.7179	NPC45794
Intermediate Similarity	0.7179	NPC152812
Intermediate Similarity	0.7177	NPC471024
Intermediate Similarity	0.7156	NPC234305
Intermediate Similarity	0.7156	NPC474365
Intermediate Similarity	0.7156	NPC301943
Intermediate Similarity	0.7154	NPC89923
Intermediate Similarity	0.7154	NPC105114
Intermediate Similarity	0.7154	NPC239990
Intermediate Similarity	0.7154	NPC152850
Intermediate Similarity	0.7154	NPC71933
Intermediate Similarity	0.7143	NPC172925
Intermediate Similarity	0.7143	NPC474222
Intermediate Similarity	0.7143	NPC474364
Intermediate Similarity	0.7143	NPC475493
Intermediate Similarity	0.7143	NPC475804
Intermediate Similarity	0.7131	NPC87153
Intermediate Similarity	0.7131	NPC473083
Intermediate Similarity	0.7131	NPC162925
Intermediate Similarity	0.713	NPC225079
Intermediate Similarity	0.712	NPC11025
Intermediate Similarity	0.712	NPC475138
Intermediate Similarity	0.7119	NPC473860
Intermediate Similarity	0.7113	NPC164449
Intermediate Similarity	0.7113	NPC184030
Intermediate Similarity	0.7105	NPC280789
Intermediate Similarity	0.7103	NPC160548
Intermediate Similarity	0.7103	NPC210529
Intermediate Similarity	0.7103	NPC145052
Intermediate Similarity	0.7103	NPC175852
Intermediate Similarity	0.71	NPC99482
Intermediate Similarity	0.7094	NPC212891
Intermediate Similarity	0.7091	NPC85977
Intermediate Similarity	0.7073	NPC79608
Intermediate Similarity	0.7073	NPC77651
Intermediate Similarity	0.7073	NPC28069
Intermediate Similarity	0.7073	NPC476033
Intermediate Similarity	0.7071	NPC243289
Intermediate Similarity	0.7071	NPC208183
Intermediate Similarity	0.7069	NPC473869
Intermediate Similarity	0.7063	NPC472418
Intermediate Similarity	0.7063	NPC475478
Intermediate Similarity	0.7059	NPC304760
Intermediate Similarity	0.7059	NPC329064
Intermediate Similarity	0.7059	NPC477693
Intermediate Similarity	0.7059	NPC477704
Intermediate Similarity	0.7054	NPC470007
Intermediate Similarity	0.7049	NPC318067
Intermediate Similarity	0.7049	NPC138798
Intermediate Similarity	0.7048	NPC261181
Intermediate Similarity	0.7043	NPC477476
Intermediate Similarity	0.7043	NPC469547
Intermediate Similarity	0.7043	NPC477475
Intermediate Similarity	0.7043	NPC474176
Intermediate Similarity	0.704	NPC225103
Intermediate Similarity	0.7037	NPC472318
Intermediate Similarity	0.7037	NPC98911
Intermediate Similarity	0.7034	NPC76308
Intermediate Similarity	0.7034	NPC61651
Intermediate Similarity	0.7034	NPC169328
Intermediate Similarity	0.7034	NPC325295
Intermediate Similarity	0.7027	NPC471186
Intermediate Similarity	0.7027	NPC321670
Intermediate Similarity	0.7025	NPC473749
Intermediate Similarity	0.7019	NPC476484
Intermediate Similarity	0.7019	NPC119631
Intermediate Similarity	0.7018	NPC474157
Intermediate Similarity	0.7016	NPC290276
Intermediate Similarity	0.7016	NPC92283
Intermediate Similarity	0.7016	NPC204214
Intermediate Similarity	0.7016	NPC10121
Intermediate Similarity	0.7016	NPC471026
Intermediate Similarity	0.7016	NPC198918
Intermediate Similarity	0.7016	NPC35338
Intermediate Similarity	0.7016	NPC10883
Intermediate Similarity	0.7016	NPC231888
Intermediate Similarity	0.7016	NPC63404
Intermediate Similarity	0.7016	NPC124878
Intermediate Similarity	0.7009	NPC9274
Intermediate Similarity	0.7009	NPC476476
Intermediate Similarity	0.7009	NPC210531
Intermediate Similarity	0.7	NPC475827
Intermediate Similarity	0.7	NPC474223
Intermediate Similarity	0.7	NPC329556
Intermediate Similarity	0.7	NPC473243
Remote Similarity	0.6992	NPC57607
Remote Similarity	0.6992	NPC114927
Remote Similarity	0.6991	NPC31274
Remote Similarity	0.6991	NPC475282
Remote Similarity	0.6991	NPC475006
Remote Similarity	0.699	NPC220893
Remote Similarity	0.6984	NPC472388
Remote Similarity	0.6984	NPC157311
Remote Similarity	0.6984	NPC473443
Remote Similarity	0.6983	NPC308744
Remote Similarity	0.6983	NPC307651
Remote Similarity	0.6983	NPC294458
Remote Similarity	0.6975	NPC310467
Remote Similarity	0.6975	NPC89324
Remote Similarity	0.6972	NPC264728
Remote Similarity	0.697	NPC283012
Remote Similarity	0.697	NPC475199

Drug Structure

NPD7798 OpenBabel08211712032D 39 41 0 0 0 0 0 0 0 0999 V2000 -9.5263 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 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 -8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 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 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 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 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 13 27 2 0 0 0 0 14 27 1 0 0 0 0 15 28 2 0 0 0 0 16 28 1 0 0 0 0 17 29 2 0 0 0 0 18 29 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 30 1 0 0 0 0 25 37 1 0 0 0 0 26 30 1 0 0 0 0 26 38 1 0 0 0 0 30 39 1 0 0 0 0 31 34 2 0 0 0 0 31 37 1 0 0 0 0 32 35 2 0 0 0 0 32 38 1 0 0 0 0 33 36 2 0 0 0 0 33 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015492
DrugBank	DB08909
ChEMBL	CHEMBL2105745
IUPHAR/BPS
PharmaGKB
KEGG Drug	D10127
PubChem CID
ChEBI	134745
CAS Number	611168-24-2

Drug Properties

Molecular Weight	530.27
ALogP	-0.8729
MLogP	4.43
XLogP	13.234
HDA	6
HBD	0
Rotatable Bonds	20
TPSA	78.9
RO5 Violation	2