NPASS drugs

Drug Information

Drug ID:	NPD835
Drug Name:	Secobarbital
Molecular Formula:	C12H18N2O3
Canonical SMILES:	CCCC(C1(CC=C)C(=NC(=O)N=C1O)O)C
Standard InCHI:	InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
Standard InCHIKey:	KQPKPCNLIDLUMF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD835

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	28
0.1-0.2	348
0.2-0.3	15184
0.3-0.4	10282
0.4-0.5	4705
0.5-0.6	337
0.6-0.7	4
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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	NPC124849
High Similarity	1.0	NPC21848
Remote Similarity	0.625	NPC471597
Remote Similarity	0.622	NPC224072
Remote Similarity	0.6029	NPC39068
Remote Similarity	0.6024	NPC39966
Remote Similarity	0.5902	NPC15162
Remote Similarity	0.5857	NPC321030
Remote Similarity	0.5781	NPC87359
Remote Similarity	0.5781	NPC180402
Remote Similarity	0.5775	NPC326524
Remote Similarity	0.5775	NPC329003
Remote Similarity	0.5775	NPC325550
Remote Similarity	0.5765	NPC471595
Remote Similarity	0.5758	NPC261571
Remote Similarity	0.5758	NPC214584
Remote Similarity	0.5758	NPC26906
Remote Similarity	0.5753	NPC316674
Remote Similarity	0.5732	NPC469492
Remote Similarity	0.5672	NPC179169
Remote Similarity	0.5672	NPC35519
Remote Similarity	0.5672	NPC306195
Remote Similarity	0.5672	NPC49494
Remote Similarity	0.5672	NPC137327
Remote Similarity	0.5672	NPC157781
Remote Similarity	0.5672	NPC181255
Remote Similarity	0.5672	NPC188341
Remote Similarity	0.5663	NPC469517
Remote Similarity	0.5652	NPC242930
Remote Similarity	0.5634	NPC325734
Remote Similarity	0.5634	NPC210999
Remote Similarity	0.5634	NPC10017
Remote Similarity	0.5618	NPC316186
Remote Similarity	0.5616	NPC41160
Remote Similarity	0.5606	NPC329773
Remote Similarity	0.5604	NPC314500

Drug Structure

External Identifiers

TTD	DAP000674
DrugBank	DB00418
ChEMBL	CHEMBL447
IUPHAR/BPS	7615
PharmaGKB	PA164784035
KEGG Drug	D00430
PubChem CID	5193
ChEBI	9073
CAS Number	76-73-3

Drug Properties

Molecular Weight	238.13
ALogP	-0.2495
MLogP	2.23
XLogP	3.272
HDA	5
HBD	2
Rotatable Bonds	9
TPSA	82.25
RO5 Violation	0