NPASS drugs

Drug Information

Drug ID:	NPD9201
Drug Name:
Molecular Formula:	C7H11NO2
Canonical SMILES:	C=C1C[C@@H]([C@@H](C1)C(=O)O)N
Standard InCHI:	InChI=1S/C7H11NO2/c1-4-2-5(7(9)10)6(8)3-4/h5-6H,1-3,8H2,(H,9,10)/t5-,6+/m1/s1
Standard InCHIKey:	RKOUGZGFAYMUIO-RITPCOANSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9201

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	36
0.1-0.2	899
0.2-0.3	16615
0.3-0.4	9824
0.4-0.5	3272
0.5-0.6	208
0.6-0.7	34
0.7-0.8	2
0.8-0.85	0
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	0.7286	NPC314221
Intermediate Similarity	0.7286	NPC60424
Remote Similarity	0.6984	NPC155512
Remote Similarity	0.6747	NPC90476
Remote Similarity	0.6747	NPC69374
Remote Similarity	0.6667	NPC112890
Remote Similarity	0.6667	NPC174246
Remote Similarity	0.6667	NPC62045
Remote Similarity	0.6667	NPC323974
Remote Similarity	0.6667	NPC162620
Remote Similarity	0.6667	NPC245027
Remote Similarity	0.6667	NPC226027
Remote Similarity	0.6667	NPC324825
Remote Similarity	0.6667	NPC43204
Remote Similarity	0.6667	NPC316231
Remote Similarity	0.6667	NPC84636
Remote Similarity	0.6618	NPC319279
Remote Similarity	0.6528	NPC50047
Remote Similarity	0.6437	NPC304455
Remote Similarity	0.64	NPC15864
Remote Similarity	0.6351	NPC188231
Remote Similarity	0.6351	NPC222327
Remote Similarity	0.6269	NPC279661
Remote Similarity	0.6269	NPC183845
Remote Similarity	0.6143	NPC190385
Remote Similarity	0.6087	NPC40663
Remote Similarity	0.6061	NPC50457
Remote Similarity	0.6032	NPC327698
Remote Similarity	0.6032	NPC118459
Remote Similarity	0.6026	NPC133700
Remote Similarity	0.6022	NPC471257
Remote Similarity	0.6022	NPC3604
Remote Similarity	0.6	NPC278209
Remote Similarity	0.6	NPC473936
Remote Similarity	0.6	NPC93081
Remote Similarity	0.6	NPC140872
Remote Similarity	0.5972	NPC329564
Remote Similarity	0.5972	NPC327170
Remote Similarity	0.5968	NPC276294
Remote Similarity	0.5915	NPC189301
Remote Similarity	0.5915	NPC176164
Remote Similarity	0.5902	NPC66043
Remote Similarity	0.59	NPC15413
Remote Similarity	0.589	NPC302188
Remote Similarity	0.5873	NPC126925
Remote Similarity	0.5873	NPC325097
Remote Similarity	0.5873	NPC132307
Remote Similarity	0.5833	NPC254541
Remote Similarity	0.5833	NPC268927
Remote Similarity	0.5833	NPC321468
Remote Similarity	0.5833	NPC317143
Remote Similarity	0.5833	NPC64250
Remote Similarity	0.5833	NPC276928
Remote Similarity	0.5833	NPC327748
Remote Similarity	0.5833	NPC316826
Remote Similarity	0.5833	NPC320598
Remote Similarity	0.5775	NPC318260
Remote Similarity	0.5775	NPC317147
Remote Similarity	0.5753	NPC68974
Remote Similarity	0.5714	NPC471258
Remote Similarity	0.57	NPC236644
Remote Similarity	0.5676	NPC472328
Remote Similarity	0.5673	NPC276995
Remote Similarity	0.5673	NPC76660
Remote Similarity	0.5652	NPC216407
Remote Similarity	0.5625	NPC122493
Remote Similarity	0.5625	NPC324569
Remote Similarity	0.5625	NPC10781
Remote Similarity	0.5625	NPC293628
Remote Similarity	0.56	NPC125312
Remote Similarity	0.56	NPC174560

Drug Structure

External Identifiers

TTD	DPR000059
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	216240
ChEBI
CAS Number

Drug Properties

Molecular Weight	141.08
ALogP	-0.2893
MLogP	1.9
XLogP	-0.235
HDA	3
HBD	2
Rotatable Bonds	3
TPSA	63.32
RO5 Violation	0