NPASS drugs

Drug Information

Drug ID:	NPD9016
Drug Name:
Molecular Formula:	C6H13NO2
Canonical SMILES:	CCCC[C@@H](C(=O)O)N
Standard InCHI:	"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1"
Standard InCHIKey:	LRQKBLKVPFOOQJ-YFKPBYRVSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9016

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	163020
0.1-0.2	43007
0.2-0.3	4533
0.3-0.4	817
0.4-0.5	210
0.5-0.6	75
0.6-0.7	36
0.7-0.8	8
0.8-0.85	7
0.85-0.9	1
0.9-0.95	0
0.95-1	5

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	NPC167986
High Similarity	1.0	NPC188825
High Similarity	1.0	NPC56112
High Similarity	1.0	NPC291186
High Similarity	1.0	NPC609612
High Similarity	0.8636	NPC81865
Intermediate Similarity	0.8095	NPC292388
Intermediate Similarity	0.8095	NPC317178
Intermediate Similarity	0.8095	NPC264169
Intermediate Similarity	0.8095	NPC279901
Intermediate Similarity	0.8095	NPC232343
Intermediate Similarity	0.8095	NPC549559
Intermediate Similarity	0.8095	NPC601942
Intermediate Similarity	0.7727	NPC514618
Intermediate Similarity	0.7619	NPC118459
Intermediate Similarity	0.7619	NPC45410
Intermediate Similarity	0.7619	NPC327698
Intermediate Similarity	0.7619	NPC53449
Intermediate Similarity	0.7619	NPC328956
Intermediate Similarity	0.7619	NPC490188
Intermediate Similarity	0.7619	NPC611767
Remote Similarity	0.68	NPC318348
Remote Similarity	0.68	NPC112890
Remote Similarity	0.68	NPC316231
Remote Similarity	0.68	NPC300349
Remote Similarity	0.68	NPC37819
Remote Similarity	0.68	NPC612038
Remote Similarity	0.6667	NPC63621
Remote Similarity	0.6667	NPC326992
Remote Similarity	0.6667	NPC320262
Remote Similarity	0.6667	NPC121517
Remote Similarity	0.6667	NPC168375
Remote Similarity	0.6667	NPC600066
Remote Similarity	0.6538	NPC112889
Remote Similarity	0.6429	NPC320634
Remote Similarity	0.6429	NPC325139
Remote Similarity	0.64	NPC198215
Remote Similarity	0.64	NPC489950
Remote Similarity	0.64	NPC533196
Remote Similarity	0.6333	NPC580921
Remote Similarity	0.6154	NPC206122
Remote Similarity	0.6154	NPC320522
Remote Similarity	0.6154	NPC102815
Remote Similarity	0.6154	NPC322254
Remote Similarity	0.6154	NPC489880
Remote Similarity	0.6154	NPC542737
Remote Similarity	0.6071	NPC566593
Remote Similarity	0.6	NPC140872
Remote Similarity	0.6	NPC116709
Remote Similarity	0.6	NPC93081
Remote Similarity	0.6	NPC324453
Remote Similarity	0.6	NPC21290
Remote Similarity	0.6	NPC326391
Remote Similarity	0.6	NPC272614
Remote Similarity	0.6	NPC7208
Remote Similarity	0.6	NPC605942
Remote Similarity	0.6	NPC611983
Remote Similarity	0.5926	NPC509055
Remote Similarity	0.5926	NPC529006
Remote Similarity	0.5926	NPC592515
Remote Similarity	0.5862	NPC287918
Remote Similarity	0.5862	NPC8086
Remote Similarity	0.5862	NPC499876
Remote Similarity	0.5833	NPC245027
Remote Similarity	0.5833	NPC12498
Remote Similarity	0.5833	NPC162620
Remote Similarity	0.5833	NPC62045
Remote Similarity	0.5833	NPC611834
Remote Similarity	0.5769	NPC282102
Remote Similarity	0.5769	NPC292996
Remote Similarity	0.5769	NPC539689
Remote Similarity	0.5769	NPC573714
Remote Similarity	0.5769	NPC608987
Remote Similarity	0.5769	NPC611677
Remote Similarity	0.5667	NPC278209
Remote Similarity	0.5625	NPC176164
Remote Similarity	0.56	NPC115358
Remote Similarity	0.56	NPC296912
Remote Similarity	0.56	NPC297753
Remote Similarity	0.56	NPC280452
Remote Similarity	0.5556	NPC279661
Remote Similarity	0.5556	NPC183845
Remote Similarity	0.5556	NPC321352
Remote Similarity	0.5484	NPC498196
Remote Similarity	0.5484	NPC519540
Remote Similarity	0.5484	NPC545851
Remote Similarity	0.5429	NPC157538
Remote Similarity	0.5417	NPC329263
Remote Similarity	0.5417	NPC304470
Remote Similarity	0.5417	NPC309658
Remote Similarity	0.5417	NPC272830
Remote Similarity	0.5417	NPC607953
Remote Similarity	0.5417	NPC525794
Remote Similarity	0.5417	NPC604272
Remote Similarity	0.5385	NPC495324
Remote Similarity	0.5357	NPC190184
Remote Similarity	0.5357	NPC197087
Remote Similarity	0.5357	NPC566408
Remote Similarity	0.5333	NPC288010
Remote Similarity	0.5333	NPC106430
Remote Similarity	0.5333	NPC537270
Remote Similarity	0.5312	NPC191597
Remote Similarity	0.5312	NPC318788
Remote Similarity	0.5312	NPC132417
Remote Similarity	0.5294	NPC478850
Remote Similarity	0.5294	NPC173721
Remote Similarity	0.5294	NPC609636
Remote Similarity	0.5217	NPC315349
Remote Similarity	0.5217	NPC324808
Remote Similarity	0.5217	NPC132307
Remote Similarity	0.5217	NPC126925
Remote Similarity	0.5217	NPC493325
Remote Similarity	0.5217	NPC602461
Remote Similarity	0.5217	NPC611850
Remote Similarity	0.52	NPC84636
Remote Similarity	0.52	NPC226027
Remote Similarity	0.52	NPC89042
Remote Similarity	0.52	NPC174246
Remote Similarity	0.52	NPC232152
Remote Similarity	0.52	NPC43204
Remote Similarity	0.52	NPC325965
Remote Similarity	0.52	NPC572503
Remote Similarity	0.52	NPC600228
Remote Similarity	0.52	NPC607410
Remote Similarity	0.5172	NPC210587
Remote Similarity	0.5172	NPC105759
Remote Similarity	0.5172	NPC143914
Remote Similarity	0.5172	NPC510948
Remote Similarity	0.5161	NPC38463
Remote Similarity	0.5161	NPC290606
Remote Similarity	0.5161	NPC256995
Remote Similarity	0.5152	NPC578846

Drug Structure

External Identifiers

TTD	DNC002729
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	21236
ChEBI
CAS Number

Drug Properties

Molecular Weight	131.09
ALogP	-1.9595
MLogP	1.79
XLogP	-1.328
HDA	3
HBD	2
Rotatable Bonds	7
TPSA	63.32
RO5 Violation	0