NPASS drugs

Drug Information

Drug ID:	NPD9025
Drug Name:
Molecular Formula:	C6H13NO3S
Canonical SMILES:	OCCCSC[C@@H](C(=O)O)N
Standard InCHI:	InChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1
Standard InCHIKey:	KINWYTAUPKOPCQ-YFKPBYRVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9025

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	893
0.1-0.2	22105
0.2-0.3	6654
0.3-0.4	864
0.4-0.5	206
0.5-0.6	98
0.6-0.7	43
0.7-0.8	20
0.8-0.85	3
0.85-0.9	4
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
High Similarity	0.8936	NPC204364
High Similarity	0.8571	NPC152451
High Similarity	0.8571	NPC193989
High Similarity	0.8571	NPC170739
Intermediate Similarity	0.84	NPC114990
Intermediate Similarity	0.8269	NPC145235
Intermediate Similarity	0.8077	NPC317815
Intermediate Similarity	0.7959	NPC185755
Intermediate Similarity	0.7959	NPC213876
Intermediate Similarity	0.7959	NPC136476
Intermediate Similarity	0.7959	NPC49952
Intermediate Similarity	0.7959	NPC198196
Intermediate Similarity	0.7872	NPC326808
Intermediate Similarity	0.7872	NPC317691
Intermediate Similarity	0.7872	NPC254482
Intermediate Similarity	0.7872	NPC110533
Intermediate Similarity	0.7818	NPC82239
Intermediate Similarity	0.7818	NPC283786
Intermediate Similarity	0.7778	NPC102815
Intermediate Similarity	0.74	NPC191136
Intermediate Similarity	0.7358	NPC125736
Intermediate Similarity	0.7255	NPC228932
Intermediate Similarity	0.7143	NPC219143
Intermediate Similarity	0.7143	NPC226265
Intermediate Similarity	0.7119	NPC321419
Intermediate Similarity	0.7115	NPC118187
Intermediate Similarity	0.7037	NPC319175
Remote Similarity	0.6981	NPC318523
Remote Similarity	0.6939	NPC326992
Remote Similarity	0.6939	NPC121517
Remote Similarity	0.6939	NPC168375
Remote Similarity	0.6939	NPC53449
Remote Similarity	0.6852	NPC270805
Remote Similarity	0.6852	NPC93888
Remote Similarity	0.6809	NPC116709
Remote Similarity	0.6809	NPC272614
Remote Similarity	0.6809	NPC21290
Remote Similarity	0.6792	NPC136159
Remote Similarity	0.6792	NPC181588
Remote Similarity	0.6667	NPC291186
Remote Similarity	0.6667	NPC167986
Remote Similarity	0.6667	NPC63621
Remote Similarity	0.6604	NPC306238
Remote Similarity	0.6604	NPC309658
Remote Similarity	0.6604	NPC248970
Remote Similarity	0.66	NPC237525
Remote Similarity	0.66	NPC326212
Remote Similarity	0.6538	NPC198301
Remote Similarity	0.6538	NPC132307
Remote Similarity	0.6538	NPC126925
Remote Similarity	0.6538	NPC325097
Remote Similarity	0.6491	NPC329495
Remote Similarity	0.6415	NPC329263
Remote Similarity	0.6415	NPC118459
Remote Similarity	0.6415	NPC327698
Remote Similarity	0.6346	NPC107645
Remote Similarity	0.6296	NPC297220
Remote Similarity	0.6275	NPC66043
Remote Similarity	0.625	NPC286989
Remote Similarity	0.617	NPC14778
Remote Similarity	0.6122	NPC9294
Remote Similarity	0.6111	NPC208793
Remote Similarity	0.6111	NPC285322
Remote Similarity	0.6102	NPC322091
Remote Similarity	0.6102	NPC60672
Remote Similarity	0.6071	NPC153370
Remote Similarity	0.6071	NPC327542
Remote Similarity	0.6071	NPC93081
Remote Similarity	0.6071	NPC140872
Remote Similarity	0.6	NPC289691
Remote Similarity	0.5968	NPC190385
Remote Similarity	0.5965	NPC316231
Remote Similarity	0.5965	NPC226027
Remote Similarity	0.5965	NPC162620
Remote Similarity	0.5965	NPC174246
Remote Similarity	0.5965	NPC84636
Remote Similarity	0.5965	NPC324825
Remote Similarity	0.5965	NPC112890
Remote Similarity	0.5965	NPC62045
Remote Similarity	0.5965	NPC245027
Remote Similarity	0.5965	NPC43204
Remote Similarity	0.5957	NPC145217
Remote Similarity	0.5957	NPC84444
Remote Similarity	0.5909	NPC325597
Remote Similarity	0.5909	NPC174304
Remote Similarity	0.5882	NPC18188
Remote Similarity	0.587	NPC327718
Remote Similarity	0.5862	NPC315977
Remote Similarity	0.5862	NPC273330
Remote Similarity	0.5862	NPC137958
Remote Similarity	0.5833	NPC114517
Remote Similarity	0.5781	NPC68974
Remote Similarity	0.5738	NPC2801
Remote Similarity	0.5714	NPC112224
Remote Similarity	0.5714	NPC43169
Remote Similarity	0.5714	NPC327895
Remote Similarity	0.5714	NPC93861
Remote Similarity	0.569	NPC328378
Remote Similarity	0.5667	NPC190184
Remote Similarity	0.5667	NPC197087
Remote Similarity	0.5652	NPC319046
Remote Similarity	0.5652	NPC126681
Remote Similarity	0.5614	NPC316168

Drug Structure

External Identifiers

TTD	DNAP001361
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	134669
ChEBI
CAS Number

Drug Properties

Molecular Weight	179.06
ALogP	-1.2697
MLogP	1.57
XLogP	-2.627
HDA	4
HBD	3
Rotatable Bonds	9
TPSA	108.85
RO5 Violation	0