NPASS drugs

Drug Information

Drug ID:	NPD9137
Drug Name:
Molecular Formula:	C6H9NO2
Canonical SMILES:	OC(=O)C1=CCNCC1
Standard InCHI:	InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)
Standard InCHIKey:	KRVDMABBKYMBHG-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9137

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	38
0.1-0.2	2172
0.2-0.3	19500
0.3-0.4	7795
0.4-0.5	1270
0.5-0.6	99
0.6-0.7	7
0.7-0.8	5
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	2

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	1.0	NPC7392
High Similarity	1.0	NPC98329
High Similarity	0.8906	NPC133758
High Similarity	0.8906	NPC4668
Intermediate Similarity	0.7879	NPC305973
Intermediate Similarity	0.7681	NPC112312
Intermediate Similarity	0.7639	NPC133700
Intermediate Similarity	0.7108	NPC202056
Intermediate Similarity	0.7013	NPC122471
Remote Similarity	0.6761	NPC270412
Remote Similarity	0.6761	NPC14437
Remote Similarity	0.6575	NPC66789
Remote Similarity	0.6351	NPC50047
Remote Similarity	0.6154	NPC87137
Remote Similarity	0.6154	NPC90782
Remote Similarity	0.6044	NPC236322
Remote Similarity	0.5974	NPC314221
Remote Similarity	0.5974	NPC60424
Remote Similarity	0.597	NPC137419
Remote Similarity	0.597	NPC122212
Remote Similarity	0.5851	NPC313265
Remote Similarity	0.5843	NPC296589
Remote Similarity	0.5747	NPC226982
Remote Similarity	0.5747	NPC277341
Remote Similarity	0.5658	NPC273614
Remote Similarity	0.5652	NPC221467
Remote Similarity	0.5645	NPC18188

Drug Structure

External Identifiers

TTD	DAP001455
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3765
ChEBI
CAS Number

Drug Properties

Molecular Weight	127.06
ALogP	-0.1092
MLogP	1.79
XLogP	-0.388
HDA	3
HBD	2
Rotatable Bonds	2
TPSA	49.33
RO5 Violation	0