NPASS drugs

Drug Information

Drug ID:	NPD9476
Drug Name:	Diazoxide
Molecular Formula:	C8H7ClN2O2S
Canonical SMILES:	Clc1ccc2c(c1)S(=O)(=O)NC(=N2)C
Standard InCHI:	InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)
Standard InCHIKey:	GDLBFKVLRPITMI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9476

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	1716
0.1-0.2	11088
0.2-0.3	13386
0.3-0.4	3954
0.4-0.5	675
0.5-0.6	60
0.6-0.7	10
0.7-0.8	1
0.8-0.85	0
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	0.708	NPC315403
Remote Similarity	0.6788	NPC321053
Remote Similarity	0.6754	NPC43655
Remote Similarity	0.6638	NPC107135
Remote Similarity	0.6271	NPC297532
Remote Similarity	0.6218	NPC240134
Remote Similarity	0.6148	NPC125416
Remote Similarity	0.6127	NPC469949
Remote Similarity	0.6087	NPC307456
Remote Similarity	0.6047	NPC313810
Remote Similarity	0.6036	NPC66775
Remote Similarity	0.5983	NPC15839
Remote Similarity	0.5969	NPC328877
Remote Similarity	0.5909	NPC271732
Remote Similarity	0.5906	NPC316435
Remote Similarity	0.5902	NPC92689
Remote Similarity	0.5857	NPC317564
Remote Similarity	0.5841	NPC301874
Remote Similarity	0.5839	NPC218710
Remote Similarity	0.5789	NPC35599
Remote Similarity	0.5769	NPC474430
Remote Similarity	0.5693	NPC314141
Remote Similarity	0.5672	NPC164802
Remote Similarity	0.5672	NPC77294
Remote Similarity	0.5669	NPC317400
Remote Similarity	0.5645	NPC78154
Remote Similarity	0.5635	NPC476483
Remote Similarity	0.562	NPC229477

Drug Structure

External Identifiers

TTD	DAP000956
DrugBank	DB01119
ChEMBL	CHEMBL181
IUPHAR/BPS	2409
PharmaGKB	PA449285
KEGG Drug	D00294
PubChem CID	3019
ChEBI	4495
CAS Number	364-98-7

Drug Properties

Molecular Weight	229.99
ALogP	-0.1476
MLogP	1.68
XLogP	1.427
HDA	4
HBD	1
Rotatable Bonds	2
TPSA	66.91
RO5 Violation	0