NPASS drugs

Drug Information

Drug ID:	NPD8873
Drug Name:	Carbocysteine
Molecular Formula:	C5H9NO4S
Canonical SMILES:	OC(=O)CSC[C@@H](C(=O)O)N
Standard InCHI:	InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
Standard InCHIKey:	GBFLZEXEOZUWRN-VKHMYHEASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8873

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	1115
0.1-0.2	24019
0.2-0.3	4748
0.3-0.4	688
0.4-0.5	150
0.5-0.6	82
0.6-0.7	55
0.7-0.8	13
0.8-0.85	12
0.85-0.9	6
0.9-0.95	2
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
High Similarity	0.9333	NPC204364
High Similarity	0.9149	NPC114990
High Similarity	0.8936	NPC152451
High Similarity	0.8936	NPC193989
High Similarity	0.8936	NPC170739
High Similarity	0.8696	NPC213876
High Similarity	0.8696	NPC185755
High Similarity	0.86	NPC145235
Intermediate Similarity	0.8431	NPC102815
Intermediate Similarity	0.84	NPC317815
Intermediate Similarity	0.8298	NPC136476
Intermediate Similarity	0.8298	NPC198196
Intermediate Similarity	0.8298	NPC49952
Intermediate Similarity	0.8222	NPC317691
Intermediate Similarity	0.8222	NPC254482
Intermediate Similarity	0.8222	NPC110533
Intermediate Similarity	0.8222	NPC326808
Intermediate Similarity	0.8113	NPC82239
Intermediate Similarity	0.8113	NPC283786
Intermediate Similarity	0.8	NPC125736
Intermediate Similarity	0.7917	NPC228932
Intermediate Similarity	0.7755	NPC118187
Intermediate Similarity	0.76	NPC318523
Intermediate Similarity	0.7368	NPC321419
Intermediate Similarity	0.7347	NPC191136
Intermediate Similarity	0.7308	NPC319175
Intermediate Similarity	0.7234	NPC326992
Intermediate Similarity	0.7234	NPC168375
Intermediate Similarity	0.7234	NPC121517
Intermediate Similarity	0.7234	NPC53449
Intermediate Similarity	0.7111	NPC116709
Intermediate Similarity	0.7111	NPC272614
Intermediate Similarity	0.7111	NPC21290
Remote Similarity	0.6957	NPC63621
Remote Similarity	0.6939	NPC291186
Remote Similarity	0.6939	NPC167986
Remote Similarity	0.6875	NPC326212
Remote Similarity	0.6875	NPC237525
Remote Similarity	0.6863	NPC306238
Remote Similarity	0.6863	NPC248970
Remote Similarity	0.68	NPC325097
Remote Similarity	0.68	NPC126925
Remote Similarity	0.68	NPC198301
Remote Similarity	0.68	NPC132307
Remote Similarity	0.6667	NPC118459
Remote Similarity	0.6667	NPC208793
Remote Similarity	0.6667	NPC327698
Remote Similarity	0.6667	NPC329263
Remote Similarity	0.6667	NPC285322
Remote Similarity	0.6538	NPC297220
Remote Similarity	0.6531	NPC66043
Remote Similarity	0.6452	NPC289691
Remote Similarity	0.6444	NPC14778
Remote Similarity	0.6415	NPC136159
Remote Similarity	0.6415	NPC181588
Remote Similarity	0.64	NPC226265
Remote Similarity	0.64	NPC219143
Remote Similarity	0.6383	NPC9294
Remote Similarity	0.6364	NPC315977
Remote Similarity	0.6364	NPC137958
Remote Similarity	0.6364	NPC273330
Remote Similarity	0.6349	NPC174304
Remote Similarity	0.6349	NPC325597
Remote Similarity	0.6296	NPC140872
Remote Similarity	0.6296	NPC153370
Remote Similarity	0.6296	NPC93081
Remote Similarity	0.6226	NPC309658
Remote Similarity	0.6182	NPC316231
Remote Similarity	0.6182	NPC174246
Remote Similarity	0.6182	NPC43204
Remote Similarity	0.6182	NPC270805
Remote Similarity	0.6182	NPC84636
Remote Similarity	0.6182	NPC286989
Remote Similarity	0.6182	NPC324825
Remote Similarity	0.6182	NPC62045
Remote Similarity	0.6182	NPC162620
Remote Similarity	0.6182	NPC93888
Remote Similarity	0.6182	NPC245027
Remote Similarity	0.6182	NPC226027
Remote Similarity	0.6182	NPC112890
Remote Similarity	0.614	NPC329495
Remote Similarity	0.6122	NPC18188
Remote Similarity	0.6111	NPC316168
Remote Similarity	0.6087	NPC114517
Remote Similarity	0.6061	NPC319046
Remote Similarity	0.6034	NPC279661
Remote Similarity	0.6034	NPC183845
Remote Similarity	0.6	NPC16947
Remote Similarity	0.597	NPC126779
Remote Similarity	0.5962	NPC107645
Remote Similarity	0.5932	NPC327831
Remote Similarity	0.5932	NPC2801
Remote Similarity	0.5909	NPC126681
Remote Similarity	0.5909	NPC319333
Remote Similarity	0.5893	NPC328378
Remote Similarity	0.5862	NPC197087
Remote Similarity	0.5862	NPC190184
Remote Similarity	0.5833	NPC325985
Remote Similarity	0.5763	NPC60672
Remote Similarity	0.5763	NPC322091
Remote Similarity	0.5763	NPC321118
Remote Similarity	0.5763	NPC316889
Remote Similarity	0.5714	NPC315897
Remote Similarity	0.569	NPC155156
Remote Similarity	0.569	NPC200550
Remote Similarity	0.5686	NPC329545
Remote Similarity	0.5667	NPC10915
Remote Similarity	0.566	NPC276294
Remote Similarity	0.56	NPC216443
Remote Similarity	0.56	NPC69179

Drug Structure

External Identifiers

TTD	DIB015330
DrugBank	DB04339
ChEMBL	CHEMBL396416
IUPHAR/BPS
PharmaGKB
KEGG Drug	D00175
PubChem CID
ChEBI	16163
CAS Number	638-23-3

Drug Properties

Molecular Weight	179.03
ALogP	-0.9862
MLogP	1.35
XLogP	-3.094
HDA	5
HBD	3
Rotatable Bonds	8
TPSA	125.92
RO5 Violation	0