NPASS drugs

Drug Information

Drug ID:	NPD9450
Drug Name:	Valproic Acid
Molecular Formula:	C8H16O2
Canonical SMILES:	CCCC(C(=O)O)CCC
Standard InCHI:	InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
Standard InCHIKey:	NIJJYAXOARWZEE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9450

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	134
0.1-0.2	5817
0.2-0.3	12990
0.3-0.4	7731
0.4-0.5	3437
0.5-0.6	610
0.6-0.7	122
0.7-0.8	40
0.8-0.85	5
0.85-0.9	1
0.9-0.95	2
0.95-1	1

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	1.0	NPC3531
High Similarity	0.9474	NPC325452
High Similarity	0.9474	NPC248763
High Similarity	0.8571	NPC314679
Intermediate Similarity	0.8421	NPC252843
Intermediate Similarity	0.8333	NPC55023
Intermediate Similarity	0.8182	NPC324793
Intermediate Similarity	0.8182	NPC477878
Intermediate Similarity	0.8056	NPC280532
Intermediate Similarity	0.7955	NPC21844
Intermediate Similarity	0.775	NPC325454
Intermediate Similarity	0.775	NPC38930
Intermediate Similarity	0.7561	NPC279026
Intermediate Similarity	0.7561	NPC201844
Intermediate Similarity	0.7561	NPC261080
Intermediate Similarity	0.7561	NPC301585
Intermediate Similarity	0.7561	NPC113928
Intermediate Similarity	0.7561	NPC154186
Intermediate Similarity	0.7561	NPC301696
Intermediate Similarity	0.7561	NPC14227
Intermediate Similarity	0.75	NPC158179
Intermediate Similarity	0.75	NPC61066
Intermediate Similarity	0.75	NPC104195
Intermediate Similarity	0.75	NPC151140
Intermediate Similarity	0.75	NPC174368
Intermediate Similarity	0.75	NPC122768
Intermediate Similarity	0.7368	NPC175342
Intermediate Similarity	0.7347	NPC72722
Intermediate Similarity	0.7333	NPC308301
Intermediate Similarity	0.7317	NPC73245
Intermediate Similarity	0.7317	NPC316546
Intermediate Similarity	0.725	NPC155263
Intermediate Similarity	0.7209	NPC307783
Intermediate Similarity	0.7209	NPC103286
Intermediate Similarity	0.7209	NPC171736
Intermediate Similarity	0.7209	NPC209970
Intermediate Similarity	0.7209	NPC163746
Intermediate Similarity	0.7209	NPC149184
Intermediate Similarity	0.7209	NPC216630
Intermediate Similarity	0.7209	NPC196924
Intermediate Similarity	0.7143	NPC294085
Intermediate Similarity	0.7143	NPC118968
Intermediate Similarity	0.7143	NPC183424
Intermediate Similarity	0.7143	NPC214610
Intermediate Similarity	0.7073	NPC14608
Intermediate Similarity	0.7045	NPC71317
Intermediate Similarity	0.7045	NPC129972
Intermediate Similarity	0.7045	NPC301528
Intermediate Similarity	0.7045	NPC67462
Remote Similarity	0.6977	NPC240109
Remote Similarity	0.6957	NPC282440
Remote Similarity	0.6939	NPC48162
Remote Similarity	0.6923	NPC328710
Remote Similarity	0.6923	NPC18224
Remote Similarity	0.6905	NPC268826
Remote Similarity	0.6889	NPC19305
Remote Similarity	0.6889	NPC255837
Remote Similarity	0.6889	NPC74845
Remote Similarity	0.6889	NPC319680
Remote Similarity	0.6875	NPC476469
Remote Similarity	0.6829	NPC134782
Remote Similarity	0.6809	NPC249754
Remote Similarity	0.675	NPC283682
Remote Similarity	0.675	NPC7814
Remote Similarity	0.675	NPC127142
Remote Similarity	0.675	NPC307027
Remote Similarity	0.6744	NPC81263
Remote Similarity	0.6739	NPC8219
Remote Similarity	0.6735	NPC305182
Remote Similarity	0.6667	NPC109026
Remote Similarity	0.6667	NPC149209
Remote Similarity	0.6667	NPC230726
Remote Similarity	0.6667	NPC310220
Remote Similarity	0.6667	NPC329819
Remote Similarity	0.6596	NPC30195
Remote Similarity	0.6596	NPC12438
Remote Similarity	0.6585	NPC218357
Remote Similarity	0.6585	NPC317203
Remote Similarity	0.6585	NPC316685
Remote Similarity	0.6585	NPC155872
Remote Similarity	0.6585	NPC156630
Remote Similarity	0.6545	NPC475821
Remote Similarity	0.6512	NPC22903
Remote Similarity	0.6512	NPC305660
Remote Similarity	0.6512	NPC201622
Remote Similarity	0.6512	NPC54980
Remote Similarity	0.65	NPC178643
Remote Similarity	0.65	NPC35371
Remote Similarity	0.65	NPC286695
Remote Similarity	0.65	NPC41007
Remote Similarity	0.65	NPC125575
Remote Similarity	0.65	NPC168714
Remote Similarity	0.6458	NPC328497
Remote Similarity	0.6458	NPC324004
Remote Similarity	0.6429	NPC328441
Remote Similarity	0.6429	NPC80396
Remote Similarity	0.6429	NPC80641
Remote Similarity	0.6429	NPC154642
Remote Similarity	0.6415	NPC67367
Remote Similarity	0.641	NPC321646
Remote Similarity	0.6364	NPC80234
Remote Similarity	0.6364	NPC219536
Remote Similarity	0.6364	NPC31551
Remote Similarity	0.6341	NPC57499
Remote Similarity	0.6341	NPC154396
Remote Similarity	0.6327	NPC200618
Remote Similarity	0.6327	NPC131770
Remote Similarity	0.6327	NPC106872
Remote Similarity	0.6304	NPC289686
Remote Similarity	0.6296	NPC473936
Remote Similarity	0.6279	NPC206924
Remote Similarity	0.6279	NPC177022
Remote Similarity	0.6275	NPC314084
Remote Similarity	0.6275	NPC322946
Remote Similarity	0.625	NPC133771
Remote Similarity	0.625	NPC469924
Remote Similarity	0.625	NPC470363
Remote Similarity	0.625	NPC12904
Remote Similarity	0.6226	NPC319589
Remote Similarity	0.6222	NPC256163
Remote Similarity	0.6222	NPC250028
Remote Similarity	0.6222	NPC28598
Remote Similarity	0.6222	NPC149299
Remote Similarity	0.6222	NPC12156
Remote Similarity	0.6222	NPC161097
Remote Similarity	0.6222	NPC40597
Remote Similarity	0.6216	NPC314668
Remote Similarity	0.6207	NPC474552
Remote Similarity	0.62	NPC62045
Remote Similarity	0.62	NPC84636
Remote Similarity	0.62	NPC226027
Remote Similarity	0.62	NPC162620
Remote Similarity	0.62	NPC43204
Remote Similarity	0.62	NPC304162
Remote Similarity	0.62	NPC245027
Remote Similarity	0.62	NPC174246
Remote Similarity	0.6182	NPC319279
Remote Similarity	0.617	NPC317128
Remote Similarity	0.6154	NPC216407
Remote Similarity	0.614	NPC469921
Remote Similarity	0.614	NPC472328
Remote Similarity	0.6136	NPC223315
Remote Similarity	0.6111	NPC477984
Remote Similarity	0.6102	NPC234767
Remote Similarity	0.6102	NPC470325
Remote Similarity	0.6102	NPC53642
Remote Similarity	0.6098	NPC94196
Remote Similarity	0.6098	NPC322892
Remote Similarity	0.6087	NPC53541
Remote Similarity	0.6078	NPC59051
Remote Similarity	0.6078	NPC90904
Remote Similarity	0.6053	NPC100997
Remote Similarity	0.6047	NPC61665
Remote Similarity	0.6034	NPC125312
Remote Similarity	0.6034	NPC469923
Remote Similarity	0.6034	NPC174560
Remote Similarity	0.6	NPC316217
Remote Similarity	0.6	NPC13105
Remote Similarity	0.6	NPC221022
Remote Similarity	0.6	NPC318260
Remote Similarity	0.6	NPC317147
Remote Similarity	0.6	NPC222792
Remote Similarity	0.6	NPC223249
Remote Similarity	0.6	NPC180534
Remote Similarity	0.6	NPC91495
Remote Similarity	0.6	NPC19311
Remote Similarity	0.6	NPC141634
Remote Similarity	0.6	NPC476330
Remote Similarity	0.6	NPC230047
Remote Similarity	0.6	NPC469791
Remote Similarity	0.6	NPC21374
Remote Similarity	0.5965	NPC329564
Remote Similarity	0.5965	NPC327170
Remote Similarity	0.5962	NPC470410
Remote Similarity	0.5962	NPC155512
Remote Similarity	0.5962	NPC470412
Remote Similarity	0.5957	NPC325102
Remote Similarity	0.5957	NPC203531
Remote Similarity	0.5957	NPC236579
Remote Similarity	0.5957	NPC18397
Remote Similarity	0.5952	NPC248190
Remote Similarity	0.5952	NPC286498
Remote Similarity	0.5932	NPC235788
Remote Similarity	0.5932	NPC322457
Remote Similarity	0.5926	NPC87394
Remote Similarity	0.5918	NPC166287
Remote Similarity	0.5918	NPC117572
Remote Similarity	0.5909	NPC317945
Remote Similarity	0.5909	NPC69245
Remote Similarity	0.5902	NPC42060
Remote Similarity	0.5902	NPC268736
Remote Similarity	0.5902	NPC241949
Remote Similarity	0.5902	NPC477931
Remote Similarity	0.5882	NPC149821
Remote Similarity	0.5882	NPC5413
Remote Similarity	0.5882	NPC26253
Remote Similarity	0.587	NPC215118
Remote Similarity	0.587	NPC165533
Remote Similarity	0.587	NPC45270
Remote Similarity	0.587	NPC59570

Drug Structure

External Identifiers

TTD	DAP000831; DNC001659; DCL001031; DAP000556; DIB012570
DrugBank	DB00313
ChEMBL	CHEMBL109
IUPHAR/BPS	7009
PharmaGKB	PA451846
KEGG Drug	D00399
PubChem CID	23663956; 3121
ChEBI	39867
CAS Number	99-66-1

Drug Properties

Molecular Weight	144.12
ALogP	-0.3467
MLogP	2.12
XLogP	2.742
HDA	2
HBD	1
Rotatable Bonds	8
TPSA	37.3
RO5 Violation	0