NPASS drugs

Drug Information

Drug ID:	NPD8835
Drug Name:	Pyrazinamide
Molecular Formula:	C5H5N3O
Canonical SMILES:	OC(=N)c1cnccn1
Standard InCHI:	InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)
Standard InCHIKey:	IPEHBUMCGVEMRF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD8835

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	2318
0.1-0.2	22990
0.2-0.3	3187
0.3-0.4	1758
0.4-0.5	569
0.5-0.6	52
0.6-0.7	9
0.7-0.8	7
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	0.798	NPC317307
Intermediate Similarity	0.7765	NPC100312
Intermediate Similarity	0.757	NPC63433
Intermediate Similarity	0.7558	NPC204104
Intermediate Similarity	0.7471	NPC270637
Intermediate Similarity	0.7431	NPC240084
Intermediate Similarity	0.7075	NPC180417
Remote Similarity	0.6875	NPC76536
Remote Similarity	0.6864	NPC144223
Remote Similarity	0.6735	NPC262236
Remote Similarity	0.6566	NPC277608
Remote Similarity	0.6386	NPC158948
Remote Similarity	0.6261	NPC215597
Remote Similarity	0.6261	NPC149621
Remote Similarity	0.6055	NPC293163
Remote Similarity	0.6036	NPC59314
Remote Similarity	0.5862	NPC229
Remote Similarity	0.5862	NPC284039
Remote Similarity	0.5847	NPC313547
Remote Similarity	0.5847	NPC327613
Remote Similarity	0.5826	NPC27699
Remote Similarity	0.5804	NPC273327
Remote Similarity	0.5688	NPC9639
Remote Similarity	0.5652	NPC119133
Remote Similarity	0.563	NPC41958

Drug Structure

External Identifiers

TTD	DAP000660
DrugBank	DB00339
ChEMBL	CHEMBL614
IUPHAR/BPS	7287
PharmaGKB	PA451182
KEGG Drug	D00144
PubChem CID	1046
ChEBI	45285
CAS Number	98-96-4

Drug Properties

Molecular Weight	123.04
ALogP	-0.0816
MLogP	1.57
XLogP	0.035
HDA	4
HBD	2
Rotatable Bonds	2
TPSA	69.86
RO5 Violation	0