NPASS drugs

Drug Information

Drug ID:	NPD8842
Drug Name:
Molecular Formula:	C5H7ClN2O3
Canonical SMILES:	N[C@H](C(=O)O)[C@@H]1CC(=NO1)Cl
Standard InCHI:	InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1
Standard InCHIKey:	QAWIHIJWNYOLBE-OKKQSCSOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8842

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	225
0.1-0.2	16718
0.2-0.3	11785
0.3-0.4	1653
0.4-0.5	335
0.5-0.6	137
0.6-0.7	36
0.7-0.8	0
0.8-0.85	1
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	0.8485	NPC118524
Remote Similarity	0.6769	NPC197087
Remote Similarity	0.6769	NPC190184
Remote Similarity	0.6562	NPC93888
Remote Similarity	0.6562	NPC270805
Remote Similarity	0.6515	NPC329495
Remote Similarity	0.6471	NPC325985
Remote Similarity	0.6471	NPC38463
Remote Similarity	0.6364	NPC19576
Remote Similarity	0.6364	NPC29950
Remote Similarity	0.623	NPC105488
Remote Similarity	0.6197	NPC317143
Remote Similarity	0.6197	NPC327748
Remote Similarity	0.6197	NPC254541
Remote Similarity	0.6197	NPC321468
Remote Similarity	0.6197	NPC321536
Remote Similarity	0.6197	NPC320598
Remote Similarity	0.6197	NPC316826
Remote Similarity	0.619	NPC327698
Remote Similarity	0.619	NPC118459
Remote Similarity	0.6154	NPC153370
Remote Similarity	0.6154	NPC327542
Remote Similarity	0.6154	NPC140872
Remote Similarity	0.6154	NPC93081
Remote Similarity	0.6111	NPC327170
Remote Similarity	0.6111	NPC329564
Remote Similarity	0.6111	NPC143722
Remote Similarity	0.6111	NPC68974
Remote Similarity	0.6087	NPC322573
Remote Similarity	0.6061	NPC324825
Remote Similarity	0.6061	NPC112890
Remote Similarity	0.6061	NPC316231
Remote Similarity	0.6056	NPC176164
Remote Similarity	0.6056	NPC189301
Remote Similarity	0.6056	NPC190385
Remote Similarity	0.6	NPC136159
Remote Similarity	0.6	NPC181588
Remote Similarity	0.597	NPC327239
Remote Similarity	0.5968	NPC226265
Remote Similarity	0.5968	NPC219143
Remote Similarity	0.5942	NPC322091
Remote Similarity	0.5942	NPC60672
Remote Similarity	0.5915	NPC318260
Remote Similarity	0.5915	NPC317147
Remote Similarity	0.5867	NPC289691
Remote Similarity	0.5846	NPC297220
Remote Similarity	0.5833	NPC93861
Remote Similarity	0.5833	NPC327895
Remote Similarity	0.5833	NPC112224
Remote Similarity	0.5833	NPC43169
Remote Similarity	0.5821	NPC84636
Remote Similarity	0.5821	NPC162620
Remote Similarity	0.5821	NPC245027
Remote Similarity	0.5821	NPC174246
Remote Similarity	0.5821	NPC62045
Remote Similarity	0.5821	NPC43204
Remote Similarity	0.5821	NPC226027
Remote Similarity	0.5789	NPC174304
Remote Similarity	0.5789	NPC325597
Remote Similarity	0.5769	NPC319046
Remote Similarity	0.5735	NPC137958
Remote Similarity	0.5735	NPC273330
Remote Similarity	0.5714	NPC321118
Remote Similarity	0.5714	NPC316889
Remote Similarity	0.5692	NPC329263
Remote Similarity	0.5676	NPC471129
Remote Similarity	0.5658	NPC106216
Remote Similarity	0.5658	NPC145658
Remote Similarity	0.5658	NPC88898
Remote Similarity	0.5641	NPC78312
Remote Similarity	0.5641	NPC221764
Remote Similarity	0.5641	NPC135539
Remote Similarity	0.5641	NPC196359
Remote Similarity	0.5634	NPC327831
Remote Similarity	0.5634	NPC2801
Remote Similarity	0.561	NPC476248
Remote Similarity	0.5606	NPC309658

Drug Structure

External Identifiers

TTD	DNC000149
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	294641
ChEBI
CAS Number

Drug Properties

Molecular Weight	178.01
ALogP	-0.7962
MLogP	1.35
XLogP	-2.381
HDA	3
HBD	2
Rotatable Bonds	5
TPSA	84.91
RO5 Violation	0