NPASS drugs

Drug Information

Drug ID:	NPD1975
Drug Name:
Molecular Formula:	C16H16N2O2
Canonical SMILES:	CC1=NN(C(=O)C1)CCOc1ccc2c(c1)cccc2
Standard InCHI:	InChI=1S/C16H16N2O2/c1-12-10-16(19)18(17-12)8-9-20-15-7-6-13-4-2-3-5-14(13)11-15/h2-7,11H,8-10H2,1H3
Standard InCHIKey:	ISBUYSPRIJRBKX-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1975

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	149
0.1-0.2	1035
0.2-0.3	3772
0.3-0.4	9115
0.4-0.5	3904
0.5-0.6	11171
0.6-0.7	1709
0.7-0.8	35
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	0.7515	NPC254700
Intermediate Similarity	0.7333	NPC283079
Intermediate Similarity	0.7308	NPC212850
Intermediate Similarity	0.7308	NPC189724
Intermediate Similarity	0.7308	NPC83289
Intermediate Similarity	0.729	NPC318591
Intermediate Similarity	0.729	NPC231163
Intermediate Similarity	0.7251	NPC164608
Intermediate Similarity	0.7192	NPC263835
Intermediate Similarity	0.7188	NPC9373
Intermediate Similarity	0.7125	NPC247298
Intermediate Similarity	0.7114	NPC255253
Intermediate Similarity	0.7108	NPC319320
Intermediate Similarity	0.7108	NPC287757
Intermediate Similarity	0.7099	NPC324081
Intermediate Similarity	0.7097	NPC29650
Intermediate Similarity	0.7086	NPC32064
Intermediate Similarity	0.7086	NPC218323
Intermediate Similarity	0.7081	NPC189908
Intermediate Similarity	0.7078	NPC471953
Intermediate Similarity	0.7078	NPC247018
Intermediate Similarity	0.7078	NPC307123
Intermediate Similarity	0.7078	NPC274732
Intermediate Similarity	0.7078	NPC470392
Intermediate Similarity	0.7078	NPC97870
Intermediate Similarity	0.7051	NPC138365
Intermediate Similarity	0.7041	NPC472923
Intermediate Similarity	0.7037	NPC245974
Intermediate Similarity	0.7032	NPC266425
Intermediate Similarity	0.7032	NPC132308
Intermediate Similarity	0.7032	NPC169766
Intermediate Similarity	0.7007	NPC256369
Intermediate Similarity	0.7006	NPC106606
Intermediate Similarity	0.7006	NPC307682
Intermediate Similarity	0.7	NPC211218
Remote Similarity	0.6983	NPC276120
Remote Similarity	0.6968	NPC318862
Remote Similarity	0.6962	NPC225745
Remote Similarity	0.6943	NPC180647
Remote Similarity	0.6943	NPC196708
Remote Similarity	0.6933	NPC471315
Remote Similarity	0.6933	NPC471314
Remote Similarity	0.6927	NPC138083
Remote Similarity	0.6906	NPC241224
Remote Similarity	0.6892	NPC43275
Remote Similarity	0.6887	NPC328267
Remote Similarity	0.6863	NPC301713
Remote Similarity	0.686	NPC473502
Remote Similarity	0.6859	NPC118419
Remote Similarity	0.6855	NPC28641
Remote Similarity	0.6855	NPC194359
Remote Similarity	0.6855	NPC252107
Remote Similarity	0.6852	NPC81026
Remote Similarity	0.6848	NPC470019
Remote Similarity	0.6846	NPC321133
Remote Similarity	0.6845	NPC56635
Remote Similarity	0.6842	NPC62101
Remote Similarity	0.6842	NPC95733
Remote Similarity	0.6833	NPC315542
Remote Similarity	0.6829	NPC132771
Remote Similarity	0.6829	NPC290404
Remote Similarity	0.6829	NPC296085
Remote Similarity	0.6826	NPC123011
Remote Similarity	0.6826	NPC256689
Remote Similarity	0.6815	NPC325568
Remote Similarity	0.6813	NPC231572
Remote Similarity	0.681	NPC80928
Remote Similarity	0.6797	NPC320242
Remote Similarity	0.6797	NPC29477
Remote Similarity	0.6795	NPC114102
Remote Similarity	0.6792	NPC469808
Remote Similarity	0.6792	NPC137172
Remote Similarity	0.6792	NPC145446
Remote Similarity	0.6792	NPC99078
Remote Similarity	0.679	NPC266741
Remote Similarity	0.6788	NPC115144
Remote Similarity	0.6788	NPC277857
Remote Similarity	0.6786	NPC58661
Remote Similarity	0.6782	NPC196091
Remote Similarity	0.6779	NPC234956
Remote Similarity	0.6776	NPC64140
Remote Similarity	0.6776	NPC29531
Remote Similarity	0.6776	NPC174122
Remote Similarity	0.677	NPC314682
Remote Similarity	0.6768	NPC130926
Remote Similarity	0.675	NPC95366
Remote Similarity	0.675	NPC220923
Remote Similarity	0.675	NPC248505
Remote Similarity	0.675	NPC471316
Remote Similarity	0.675	NPC470707
Remote Similarity	0.6744	NPC471394
Remote Similarity	0.6744	NPC293164
Remote Similarity	0.6743	NPC477255
Remote Similarity	0.6742	NPC475421
Remote Similarity	0.6735	NPC303370
Remote Similarity	0.6733	NPC289330
Remote Similarity	0.6733	NPC53596
Remote Similarity	0.6733	NPC17388
Remote Similarity	0.6733	NPC471308
Remote Similarity	0.6733	NPC160120
Remote Similarity	0.673	NPC96406
Remote Similarity	0.673	NPC205178
Remote Similarity	0.673	NPC255817
Remote Similarity	0.673	NPC73883
Remote Similarity	0.673	NPC11147
Remote Similarity	0.673	NPC251454
Remote Similarity	0.673	NPC136330
Remote Similarity	0.673	NPC230698
Remote Similarity	0.673	NPC196609
Remote Similarity	0.673	NPC277042
Remote Similarity	0.6728	NPC213206
Remote Similarity	0.6728	NPC470925
Remote Similarity	0.6728	NPC328750
Remote Similarity	0.6728	NPC474915
Remote Similarity	0.6728	NPC188163
Remote Similarity	0.6727	NPC71629
Remote Similarity	0.6724	NPC231198
Remote Similarity	0.6724	NPC186617
Remote Similarity	0.6722	NPC220961
Remote Similarity	0.6721	NPC234069
Remote Similarity	0.6712	NPC26524
Remote Similarity	0.671	NPC172403
Remote Similarity	0.671	NPC251571
Remote Similarity	0.671	NPC186898
Remote Similarity	0.6708	NPC299583
Remote Similarity	0.6708	NPC150712
Remote Similarity	0.6708	NPC476989
Remote Similarity	0.6707	NPC16188
Remote Similarity	0.6707	NPC258222
Remote Similarity	0.6705	NPC471396
Remote Similarity	0.6705	NPC469479
Remote Similarity	0.669	NPC166837
Remote Similarity	0.6688	NPC476570
Remote Similarity	0.6687	NPC167944
Remote Similarity	0.6687	NPC42793
Remote Similarity	0.6687	NPC473491
Remote Similarity	0.6687	NPC90844
Remote Similarity	0.6687	NPC231884
Remote Similarity	0.6687	NPC95075
Remote Similarity	0.6687	NPC253883
Remote Similarity	0.6686	NPC67080
Remote Similarity	0.6686	NPC473693
Remote Similarity	0.6686	NPC471568
Remote Similarity	0.6684	NPC149962
Remote Similarity	0.6667	NPC133817
Remote Similarity	0.6667	NPC45783
Remote Similarity	0.6667	NPC265473
Remote Similarity	0.6667	NPC476443
Remote Similarity	0.6667	NPC103947
Remote Similarity	0.6667	NPC276665
Remote Similarity	0.6667	NPC155838
Remote Similarity	0.6667	NPC313414
Remote Similarity	0.6667	NPC328419
Remote Similarity	0.6667	NPC167096
Remote Similarity	0.6667	NPC5462
Remote Similarity	0.6667	NPC94280
Remote Similarity	0.6667	NPC159150
Remote Similarity	0.6667	NPC217277
Remote Similarity	0.6667	NPC193673
Remote Similarity	0.6667	NPC47672
Remote Similarity	0.6649	NPC144314
Remote Similarity	0.6647	NPC212699
Remote Similarity	0.6647	NPC207675
Remote Similarity	0.6647	NPC233926
Remote Similarity	0.6646	NPC204848
Remote Similarity	0.6646	NPC312770
Remote Similarity	0.6646	NPC41473
Remote Similarity	0.6646	NPC14600
Remote Similarity	0.6646	NPC193528
Remote Similarity	0.6646	NPC214869
Remote Similarity	0.6646	NPC160607
Remote Similarity	0.6643	NPC300166
Remote Similarity	0.6631	NPC471563
Remote Similarity	0.663	NPC470903
Remote Similarity	0.663	NPC167763
Remote Similarity	0.663	NPC470112
Remote Similarity	0.6629	NPC469505
Remote Similarity	0.6627	NPC52475
Remote Similarity	0.6627	NPC473934
Remote Similarity	0.6626	NPC204546
Remote Similarity	0.6624	NPC160193
Remote Similarity	0.6624	NPC35961
Remote Similarity	0.6624	NPC195749
Remote Similarity	0.6624	NPC52029
Remote Similarity	0.662	NPC473855
Remote Similarity	0.6614	NPC50548
Remote Similarity	0.661	NPC241055
Remote Similarity	0.6609	NPC313375
Remote Similarity	0.6609	NPC314725
Remote Similarity	0.6607	NPC219162
Remote Similarity	0.6607	NPC182119
Remote Similarity	0.6604	NPC105541
Remote Similarity	0.6603	NPC223807
Remote Similarity	0.6603	NPC191302
Remote Similarity	0.66	NPC293424
Remote Similarity	0.6595	NPC283207
Remote Similarity	0.6595	NPC237579
Remote Similarity	0.6591	NPC474858
Remote Similarity	0.659	NPC216816
Remote Similarity	0.6588	NPC18614

Drug Structure

External Identifiers

TTD	DNC012479
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	42923
ChEBI
CAS Number

Drug Properties

Molecular Weight	268.12
ALogP	-0.8266
MLogP	2.78
XLogP	4.148
HDA	3
HBD	0
Rotatable Bonds	5
TPSA	41.9
RO5 Violation	0