NPASS drugs

Drug Information

Drug ID:	NPD8214
Drug Name:	Cysteine Hydrochloride
Molecular Formula:	C3H7NO2S.ClH
Canonical SMILES:	N[C@H](C(=O)O)CS.Cl
Standard InCHI:	"InChI=1S/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H/t2-;/m0./s1"
Standard InCHIKey:	IFQSXNOEEPCSLW-DKWTVANSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8214

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	165751
0.1-0.2	41652
0.2-0.3	3433
0.3-0.4	572
0.4-0.5	249
0.5-0.6	39
0.6-0.7	19
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	8
0.95-1	1

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC317691
High Similarity	0.9412	NPC226265
High Similarity	0.9412	NPC219143
High Similarity	0.9412	NPC317120
High Similarity	0.9412	NPC254482
High Similarity	0.9412	NPC110533
High Similarity	0.9412	NPC599894
High Similarity	0.9412	NPC611396
High Similarity	0.9412	NPC611872
Remote Similarity	0.6818	NPC257948
Remote Similarity	0.6667	NPC283018
Remote Similarity	0.6364	NPC157215
Remote Similarity	0.6364	NPC49952
Remote Similarity	0.6364	NPC15417
Remote Similarity	0.6364	NPC319551
Remote Similarity	0.6364	NPC136476
Remote Similarity	0.6364	NPC66343
Remote Similarity	0.619	NPC196676
Remote Similarity	0.619	NPC270805
Remote Similarity	0.619	NPC93888
Remote Similarity	0.619	NPC325741
Remote Similarity	0.619	NPC604873
Remote Similarity	0.6111	NPC116709
Remote Similarity	0.6111	NPC21290
Remote Similarity	0.6111	NPC272614
Remote Similarity	0.6111	NPC7208
Remote Similarity	0.6111	NPC605942
Remote Similarity	0.6087	NPC140823
Remote Similarity	0.5909	NPC43169
Remote Similarity	0.5909	NPC327895
Remote Similarity	0.5909	NPC112224
Remote Similarity	0.5909	NPC602393
Remote Similarity	0.5909	NPC604906
Remote Similarity	0.5909	NPC609420
Remote Similarity	0.5833	NPC561975
Remote Similarity	0.5714	NPC107645
Remote Similarity	0.56	NPC321352
Remote Similarity	0.55	NPC237525
Remote Similarity	0.55	NPC326212
Remote Similarity	0.55	NPC4347
Remote Similarity	0.5455	NPC318523
Remote Similarity	0.5455	NPC265829
Remote Similarity	0.5417	NPC56867
Remote Similarity	0.5417	NPC255204
Remote Similarity	0.5417	NPC190385
Remote Similarity	0.5417	NPC283312
Remote Similarity	0.5417	NPC168081
Remote Similarity	0.5417	NPC584408
Remote Similarity	0.5417	NPC608365
Remote Similarity	0.5263	NPC159089
Remote Similarity	0.5238	NPC315349
Remote Similarity	0.5238	NPC324808
Remote Similarity	0.5238	NPC63621
Remote Similarity	0.5238	NPC132307
Remote Similarity	0.5238	NPC126925
Remote Similarity	0.5238	NPC326992
Remote Similarity	0.5238	NPC320262
Remote Similarity	0.5238	NPC121517
Remote Similarity	0.5238	NPC168375
Remote Similarity	0.5238	NPC493325
Remote Similarity	0.5238	NPC493747
Remote Similarity	0.5238	NPC600066
Remote Similarity	0.5238	NPC602461
Remote Similarity	0.5238	NPC611850
Remote Similarity	0.5217	NPC232152
Remote Similarity	0.5217	NPC325965
Remote Similarity	0.5185	NPC234316

Drug Structure

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	121.02
ALogP	-0.6242
MLogP	1.35
XLogP	-2.575
HDA	3
HBD	2
Rotatable Bonds	5
TPSA	102.12
RO5 Violation	0