NPASS drugs

Drug Information

Drug ID:	NPD1534
Drug Name:	Carprofen
Molecular Formula:	C15H12ClNO2
Canonical SMILES:	OC(=O)C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C
Standard InCHI:	InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)
Standard InCHIKey:	PUXBGTOOZJQSKH-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1534

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	245
0.1-0.2	1914
0.2-0.3	9811
0.3-0.4	13818
0.4-0.5	2479
0.5-0.6	1560
0.6-0.7	887
0.7-0.8	175
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	0.8056	NPC111275
Intermediate Similarity	0.7912	NPC219336
Intermediate Similarity	0.7879	NPC204303
Intermediate Similarity	0.7857	NPC15573
Intermediate Similarity	0.7857	NPC217372
Intermediate Similarity	0.7857	NPC183662
Intermediate Similarity	0.7849	NPC160381
Intermediate Similarity	0.7821	NPC78020
Intermediate Similarity	0.7717	NPC55772
Intermediate Similarity	0.7705	NPC267885
Intermediate Similarity	0.7672	NPC175474
Intermediate Similarity	0.7668	NPC141454
Intermediate Similarity	0.766	NPC62749
Intermediate Similarity	0.765	NPC203468
Intermediate Similarity	0.765	NPC110500
Intermediate Similarity	0.765	NPC149155
Intermediate Similarity	0.7622	NPC248041
Intermediate Similarity	0.7622	NPC126709
Intermediate Similarity	0.7622	NPC213468
Intermediate Similarity	0.7619	NPC472844
Intermediate Similarity	0.7581	NPC469896
Intermediate Similarity	0.7566	NPC315555
Intermediate Similarity	0.7565	NPC181502
Intermediate Similarity	0.7565	NPC85066
Intermediate Similarity	0.7539	NPC329858
Intermediate Similarity	0.7527	NPC283219
Intermediate Similarity	0.75	NPC267853
Intermediate Similarity	0.7487	NPC321708
Intermediate Similarity	0.7475	NPC162730
Intermediate Similarity	0.7475	NPC474116
Intermediate Similarity	0.7475	NPC476073
Intermediate Similarity	0.7465	NPC244897
Intermediate Similarity	0.7449	NPC306376
Intermediate Similarity	0.7448	NPC83111
Intermediate Similarity	0.7448	NPC314333
Intermediate Similarity	0.7447	NPC71037
Intermediate Similarity	0.7441	NPC192712
Intermediate Similarity	0.7437	NPC165599
Intermediate Similarity	0.7396	NPC63199
Intermediate Similarity	0.7396	NPC196251
Intermediate Similarity	0.7396	NPC102338
Intermediate Similarity	0.7396	NPC111602
Intermediate Similarity	0.7395	NPC316411
Intermediate Similarity	0.7389	NPC234999
Intermediate Similarity	0.7385	NPC276517
Intermediate Similarity	0.7382	NPC235684
Intermediate Similarity	0.738	NPC14113
Intermediate Similarity	0.738	NPC84827
Intermediate Similarity	0.738	NPC145885
Intermediate Similarity	0.7376	NPC39679
Intermediate Similarity	0.7374	NPC313985
Intermediate Similarity	0.7374	NPC195461
Intermediate Similarity	0.7374	NPC49196
Intermediate Similarity	0.7374	NPC81654
Intermediate Similarity	0.7374	NPC285469
Intermediate Similarity	0.7374	NPC79129
Intermediate Similarity	0.7374	NPC249150
Intermediate Similarity	0.7371	NPC55493
Intermediate Similarity	0.736	NPC50503
Intermediate Similarity	0.736	NPC67288
Intermediate Similarity	0.736	NPC52557
Intermediate Similarity	0.736	NPC131887
Intermediate Similarity	0.7336	NPC315062
Intermediate Similarity	0.7333	NPC88315
Intermediate Similarity	0.7333	NPC76982
Intermediate Similarity	0.7323	NPC241024
Intermediate Similarity	0.7317	NPC475778
Intermediate Similarity	0.731	NPC227582
Intermediate Similarity	0.7306	NPC221873
Intermediate Similarity	0.7302	NPC91179
Intermediate Similarity	0.7286	NPC213308
Intermediate Similarity	0.7278	NPC141353
Intermediate Similarity	0.7268	NPC87413
Intermediate Similarity	0.7264	NPC476098
Intermediate Similarity	0.725	NPC471944
Intermediate Similarity	0.7245	NPC269886
Intermediate Similarity	0.7245	NPC247735
Intermediate Similarity	0.7245	NPC472210
Intermediate Similarity	0.7245	NPC267343
Intermediate Similarity	0.7245	NPC81802
Intermediate Similarity	0.7245	NPC472295
Intermediate Similarity	0.7241	NPC244741
Intermediate Similarity	0.7225	NPC19679
Intermediate Similarity	0.7225	NPC469358
Intermediate Similarity	0.7222	NPC272483
Intermediate Similarity	0.7213	NPC16667
Intermediate Similarity	0.7208	NPC220151
Intermediate Similarity	0.7208	NPC19692
Intermediate Similarity	0.7204	NPC280548
Intermediate Similarity	0.7202	NPC99428
Intermediate Similarity	0.72	NPC252338
Intermediate Similarity	0.7198	NPC31700
Intermediate Similarity	0.7198	NPC230869
Intermediate Similarity	0.7194	NPC67551
Intermediate Similarity	0.7192	NPC300156
Intermediate Similarity	0.7184	NPC9894
Intermediate Similarity	0.7184	NPC82370
Intermediate Similarity	0.7179	NPC154339
Intermediate Similarity	0.7171	NPC469743
Intermediate Similarity	0.7169	NPC104712
Intermediate Similarity	0.7166	NPC6982
Intermediate Similarity	0.7165	NPC278434
Intermediate Similarity	0.7163	NPC118228
Intermediate Similarity	0.716	NPC475428
Intermediate Similarity	0.7157	NPC4687
Intermediate Similarity	0.7157	NPC477065
Intermediate Similarity	0.7151	NPC317430
Intermediate Similarity	0.715	NPC112547
Intermediate Similarity	0.7143	NPC132539
Intermediate Similarity	0.7135	NPC115232
Intermediate Similarity	0.7129	NPC3207
Intermediate Similarity	0.7128	NPC128751
Intermediate Similarity	0.7128	NPC474409
Intermediate Similarity	0.7127	NPC207726
Intermediate Similarity	0.7126	NPC250361
Intermediate Similarity	0.712	NPC282231
Intermediate Similarity	0.712	NPC214106
Intermediate Similarity	0.7115	NPC89508
Intermediate Similarity	0.7114	NPC214428
Intermediate Similarity	0.711	NPC323198
Intermediate Similarity	0.7107	NPC472292
Intermediate Similarity	0.7101	NPC473587
Intermediate Similarity	0.7097	NPC474561
Intermediate Similarity	0.7097	NPC49954
Intermediate Similarity	0.7092	NPC469497
Intermediate Similarity	0.7092	NPC472112
Intermediate Similarity	0.7092	NPC106833
Intermediate Similarity	0.7087	NPC284102
Intermediate Similarity	0.7085	NPC179701
Intermediate Similarity	0.7083	NPC192270
Intermediate Similarity	0.7081	NPC271797
Intermediate Similarity	0.7081	NPC21174
Intermediate Similarity	0.7077	NPC472323
Intermediate Similarity	0.7068	NPC88363
Intermediate Similarity	0.7065	NPC279918
Intermediate Similarity	0.7062	NPC184408
Intermediate Similarity	0.7059	NPC154293
Intermediate Similarity	0.7059	NPC63751
Intermediate Similarity	0.7056	NPC51388
Intermediate Similarity	0.7053	NPC288785
Intermediate Similarity	0.7053	NPC303951
Intermediate Similarity	0.705	NPC262898
Intermediate Similarity	0.7048	NPC330009
Intermediate Similarity	0.7048	NPC469928
Intermediate Similarity	0.7044	NPC476874
Intermediate Similarity	0.7044	NPC137589
Intermediate Similarity	0.7041	NPC473762
Intermediate Similarity	0.7039	NPC210828
Intermediate Similarity	0.7039	NPC86834
Intermediate Similarity	0.7037	NPC313791
Intermediate Similarity	0.7035	NPC202812
Intermediate Similarity	0.7031	NPC15840
Intermediate Similarity	0.703	NPC312870
Intermediate Similarity	0.703	NPC128265
Intermediate Similarity	0.703	NPC199851
Intermediate Similarity	0.703	NPC294909
Intermediate Similarity	0.703	NPC315491
Intermediate Similarity	0.703	NPC45459
Intermediate Similarity	0.703	NPC254240
Intermediate Similarity	0.7029	NPC312092
Intermediate Similarity	0.7026	NPC94752
Intermediate Similarity	0.702	NPC472113
Intermediate Similarity	0.7019	NPC23294
Intermediate Similarity	0.7018	NPC179365
Intermediate Similarity	0.7018	NPC475450
Intermediate Similarity	0.7016	NPC293472
Intermediate Similarity	0.7014	NPC312645
Intermediate Similarity	0.7011	NPC67056
Intermediate Similarity	0.701	NPC134848
Intermediate Similarity	0.701	NPC228835
Intermediate Similarity	0.7005	NPC95783
Intermediate Similarity	0.7005	NPC206967
Intermediate Similarity	0.7005	NPC160105
Intermediate Similarity	0.7	NPC472293
Intermediate Similarity	0.7	NPC189812
Intermediate Similarity	0.7	NPC329688
Remote Similarity	0.6995	NPC174760
Remote Similarity	0.6995	NPC113626
Remote Similarity	0.699	NPC283117
Remote Similarity	0.699	NPC321428
Remote Similarity	0.6984	NPC287795
Remote Similarity	0.698	NPC476175
Remote Similarity	0.698	NPC74413
Remote Similarity	0.6978	NPC259644
Remote Similarity	0.6978	NPC469763
Remote Similarity	0.6978	NPC25008
Remote Similarity	0.6978	NPC469786
Remote Similarity	0.6978	NPC73952
Remote Similarity	0.6978	NPC469765
Remote Similarity	0.6978	NPC469760
Remote Similarity	0.697	NPC138370
Remote Similarity	0.6967	NPC74969
Remote Similarity	0.6966	NPC242556
Remote Similarity	0.6963	NPC151635
Remote Similarity	0.6961	NPC260900
Remote Similarity	0.6959	NPC143533
Remote Similarity	0.6959	NPC212535
Remote Similarity	0.6954	NPC246700
Remote Similarity	0.6952	NPC39500
Remote Similarity	0.6947	NPC472123

Drug Structure

NPD1534 OpenBabel08211701082D 21 23 0 0 1 0 0 0 0 0999 V2000 4.2925 -0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5105 -0.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 -1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6737 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 -1.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3475 -0.0007 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5108 -0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 -1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 -1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 0.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3768 -1.9491 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 1.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 1.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8060 2.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 13 17 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000975
DrugBank	DB00821
ChEMBL	CHEMBL1316
IUPHAR/BPS	7141
PharmaGKB	PA164781361
KEGG Drug
PubChem CID	2581
ChEBI	364453
CAS Number	53716-49-7

Drug Properties

Molecular Weight	273.06
ALogP	0.3789
MLogP	2.67
XLogP	3.485
HDA	3
HBD	2
Rotatable Bonds	5
TPSA	53.09
RO5 Violation	0