NPASS drugs

Drug Information

Drug ID:	NPD1082
Drug Name:	Heptabarbital
Molecular Formula:	C13H18N2O3
Canonical SMILES:	CCC1(C2=CCCCCC2)C(=NC(=O)N=C1O)O
Standard InCHI:	InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)
Standard InCHIKey:	PAZQYDJGLKSCSI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD1082

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	34
0.1-0.2	313
0.2-0.3	10125
0.3-0.4	12249
0.4-0.5	6948
0.5-0.6	1192
0.6-0.7	27
0.7-0.8	0
0.8-0.85	2
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	0.806	NPC21848
Intermediate Similarity	0.806	NPC124849
Remote Similarity	0.6912	NPC218525
Remote Similarity	0.6471	NPC224072
Remote Similarity	0.6471	NPC39966
Remote Similarity	0.6267	NPC133368
Remote Similarity	0.6267	NPC211291
Remote Similarity	0.6207	NPC471595
Remote Similarity	0.6154	NPC96962
Remote Similarity	0.6133	NPC475251
Remote Similarity	0.6118	NPC471597
Remote Similarity	0.6081	NPC329003
Remote Similarity	0.6081	NPC469321
Remote Similarity	0.6081	NPC326524
Remote Similarity	0.6081	NPC325550
Remote Similarity	0.6076	NPC167527
Remote Similarity	0.6053	NPC316674
Remote Similarity	0.6049	NPC477792
Remote Similarity	0.6044	NPC34754
Remote Similarity	0.6027	NPC278550
Remote Similarity	0.6022	NPC314500
Remote Similarity	0.6	NPC181255
Remote Similarity	0.6	NPC157781
Remote Similarity	0.6	NPC306195
Remote Similarity	0.6	NPC188341
Remote Similarity	0.6	NPC49494
Remote Similarity	0.6	NPC35519
Remote Similarity	0.6	NPC135648
Remote Similarity	0.6	NPC179169
Remote Similarity	0.5974	NPC110241
Remote Similarity	0.5974	NPC290367
Remote Similarity	0.5949	NPC136813
Remote Similarity	0.5946	NPC321030
Remote Similarity	0.5946	NPC10017
Remote Similarity	0.5946	NPC475830
Remote Similarity	0.5897	NPC261782
Remote Similarity	0.5897	NPC205618
Remote Similarity	0.5897	NPC469326
Remote Similarity	0.5895	NPC477290
Remote Similarity	0.5895	NPC473314
Remote Similarity	0.5895	NPC243985
Remote Similarity	0.5895	NPC280710
Remote Similarity	0.589	NPC274396
Remote Similarity	0.5876	NPC240650
Remote Similarity	0.587	NPC316186
Remote Similarity	0.5867	NPC122239
Remote Similarity	0.5867	NPC5698
Remote Similarity	0.5857	NPC261571
Remote Similarity	0.5857	NPC214584
Remote Similarity	0.5857	NPC26906
Remote Similarity	0.5844	NPC81615
Remote Similarity	0.5823	NPC272125
Remote Similarity	0.5802	NPC473893
Remote Similarity	0.5789	NPC323153
Remote Similarity	0.5789	NPC252809
Remote Similarity	0.5789	NPC240506
Remote Similarity	0.5778	NPC477199
Remote Similarity	0.5775	NPC177112
Remote Similarity	0.5775	NPC71506
Remote Similarity	0.5769	NPC225415
Remote Similarity	0.5769	NPC234767
Remote Similarity	0.5758	NPC275686
Remote Similarity	0.575	NPC472253
Remote Similarity	0.575	NPC68703
Remote Similarity	0.575	NPC69649
Remote Similarity	0.575	NPC472255
Remote Similarity	0.575	NPC114651
Remote Similarity	0.5732	NPC92801
Remote Similarity	0.5714	NPC210346
Remote Similarity	0.5714	NPC4834
Remote Similarity	0.5714	NPC274704
Remote Similarity	0.5714	NPC471797
Remote Similarity	0.5714	NPC102463
Remote Similarity	0.5714	NPC329773
Remote Similarity	0.5696	NPC187619
Remote Similarity	0.5696	NPC61503
Remote Similarity	0.5694	NPC192962
Remote Similarity	0.5679	NPC208999
Remote Similarity	0.5676	NPC179024
Remote Similarity	0.5676	NPC48891
Remote Similarity	0.5676	NPC39068
Remote Similarity	0.5663	NPC41886
Remote Similarity	0.5663	NPC84790
Remote Similarity	0.5663	NPC242001
Remote Similarity	0.5663	NPC160817
Remote Similarity	0.5647	NPC77501
Remote Similarity	0.5647	NPC133580
Remote Similarity	0.5641	NPC473508
Remote Similarity	0.5641	NPC474155
Remote Similarity	0.5641	NPC474480
Remote Similarity	0.5641	NPC83200
Remote Similarity	0.5641	NPC279200
Remote Similarity	0.5641	NPC473759
Remote Similarity	0.5632	NPC297996
Remote Similarity	0.5632	NPC469492
Remote Similarity	0.5631	NPC154601
Remote Similarity	0.5625	NPC149680
Remote Similarity	0.5625	NPC230107
Remote Similarity	0.5625	NPC476039
Remote Similarity	0.5625	NPC267027
Remote Similarity	0.5625	NPC197089
Remote Similarity	0.5625	NPC286669
Remote Similarity	0.5625	NPC326310
Remote Similarity	0.5625	NPC279434
Remote Similarity	0.5625	NPC222366
Remote Similarity	0.5612	NPC475503
Remote Similarity	0.561	NPC471560
Remote Similarity	0.561	NPC10758
Remote Similarity	0.561	NPC474900
Remote Similarity	0.561	NPC291196
Remote Similarity	0.561	NPC103712
Remote Similarity	0.561	NPC217570
Remote Similarity	0.561	NPC250928
Remote Similarity	0.561	NPC144647
Remote Similarity	0.561	NPC90115
Remote Similarity	0.56	NPC52012

Drug Structure

External Identifiers

TTD	DAP001032
DrugBank	DB01354
ChEMBL	CHEMBL468837
IUPHAR/BPS
PharmaGKB	PA164783812
KEGG Drug
PubChem CID	10518
ChEBI	81297
CAS Number	509-86-4

Drug Properties

Molecular Weight	250.13
ALogP	-1.3974
MLogP	2.34
XLogP	3.166
HDA	5
HBD	2
Rotatable Bonds	5
TPSA	82.25
RO5 Violation	0