NPASS drugs

Drug Information

Drug ID:	NPD1086
Drug Name:	Ibuprofen Lysine
Molecular Formula:	C13H18O2.C6H14N2O2
Canonical SMILES:	CC(Cc1ccc(cc1)C(C(=O)O)C)C.NCCCC[C@@H](C(=O)O)N
Standard InCHI:	InChI=1S/C13H18O2.C6H14N2O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-4-2-1-3-5(8)6(9)10/h4-7,9-10H,8H2,1-3H3,(H,14,15);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
Standard InCHIKey:	IHHXIUAEPKVVII-ZSCHJXSPSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1086

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	114
0.1-0.2	682
0.2-0.3	1543
0.3-0.4	5446
0.4-0.5	12380
0.5-0.6	8572
0.6-0.7	1743
0.7-0.8	360
0.8-0.85	36
0.85-0.9	8
0.9-0.95	2
0.95-1	4

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	NPC70940
High Similarity	1.0	NPC86670
High Similarity	1.0	NPC274455
High Similarity	0.9643	NPC322387
High Similarity	0.9167	NPC285773
High Similarity	0.908	NPC329064
High Similarity	0.8941	NPC44830
High Similarity	0.881	NPC127343
High Similarity	0.8737	NPC304873
High Similarity	0.8721	NPC288903
High Similarity	0.8602	NPC261947
High Similarity	0.8526	NPC217621
High Similarity	0.8523	NPC95965
High Similarity	0.8523	NPC294134
Intermediate Similarity	0.8495	NPC172925
Intermediate Similarity	0.8438	NPC128248
Intermediate Similarity	0.8438	NPC225079
Intermediate Similarity	0.8438	NPC133809
Intermediate Similarity	0.8438	NPC136810
Intermediate Similarity	0.8384	NPC94751
Intermediate Similarity	0.8384	NPC142326
Intermediate Similarity	0.8384	NPC37914
Intermediate Similarity	0.837	NPC86987
Intermediate Similarity	0.8351	NPC25458
Intermediate Similarity	0.8316	NPC253423
Intermediate Similarity	0.83	NPC249811
Intermediate Similarity	0.8295	NPC270507
Intermediate Similarity	0.8283	NPC105899
Intermediate Similarity	0.8265	NPC329556
Intermediate Similarity	0.8247	NPC264728
Intermediate Similarity	0.8229	NPC229242
Intermediate Similarity	0.8202	NPC267704
Intermediate Similarity	0.8182	NPC323103
Intermediate Similarity	0.8182	NPC329282
Intermediate Similarity	0.8182	NPC103387
Intermediate Similarity	0.8172	NPC110704
Intermediate Similarity	0.8172	NPC317645
Intermediate Similarity	0.8155	NPC66208
Intermediate Similarity	0.8152	NPC9822
Intermediate Similarity	0.814	NPC103488
Intermediate Similarity	0.8125	NPC226041
Intermediate Similarity	0.8125	NPC477767
Intermediate Similarity	0.8065	NPC84288
Intermediate Similarity	0.8061	NPC473325
Intermediate Similarity	0.8058	NPC475002
Intermediate Similarity	0.8058	NPC95126
Intermediate Similarity	0.8041	NPC120393
Intermediate Similarity	0.8021	NPC469893
Intermediate Similarity	0.8021	NPC61944
Intermediate Similarity	0.8	NPC471721
Intermediate Similarity	0.7959	NPC221825
Intermediate Similarity	0.7955	NPC285716
Intermediate Similarity	0.7955	NPC17408
Intermediate Similarity	0.7955	NPC121800
Intermediate Similarity	0.7955	NPC157055
Intermediate Similarity	0.7938	NPC469891
Intermediate Similarity	0.7938	NPC469890
Intermediate Similarity	0.7938	NPC469892
Intermediate Similarity	0.7931	NPC224544
Intermediate Similarity	0.7925	NPC186933
Intermediate Similarity	0.7921	NPC471186
Intermediate Similarity	0.79	NPC255676
Intermediate Similarity	0.79	NPC247976
Intermediate Similarity	0.7879	NPC469481
Intermediate Similarity	0.7872	NPC62765
Intermediate Similarity	0.7864	NPC318327
Intermediate Similarity	0.7857	NPC271475
Intermediate Similarity	0.7857	NPC160548
Intermediate Similarity	0.7857	NPC175852
Intermediate Similarity	0.7857	NPC210529
Intermediate Similarity	0.7857	NPC155429
Intermediate Similarity	0.7843	NPC83409
Intermediate Similarity	0.7843	NPC85560
Intermediate Similarity	0.7843	NPC244933
Intermediate Similarity	0.7843	NPC185763
Intermediate Similarity	0.7841	NPC170484
Intermediate Similarity	0.7826	NPC474211
Intermediate Similarity	0.78	NPC475978
Intermediate Similarity	0.78	NPC474820
Intermediate Similarity	0.78	NPC284477
Intermediate Similarity	0.7791	NPC189371
Intermediate Similarity	0.7778	NPC230068
Intermediate Similarity	0.7778	NPC7435
Intermediate Similarity	0.7757	NPC221275
Intermediate Similarity	0.7745	NPC172483
Intermediate Similarity	0.7736	NPC93287
Intermediate Similarity	0.7723	NPC160382
Intermediate Similarity	0.7723	NPC274443
Intermediate Similarity	0.7717	NPC474354
Intermediate Similarity	0.7714	NPC474057
Intermediate Similarity	0.7708	NPC323164
Intermediate Similarity	0.77	NPC94487
Intermediate Similarity	0.77	NPC52472
Intermediate Similarity	0.77	NPC282895
Intermediate Similarity	0.767	NPC100767
Intermediate Similarity	0.766	NPC477693
Intermediate Similarity	0.766	NPC477704
Intermediate Similarity	0.7647	NPC19136
Intermediate Similarity	0.7647	NPC472221
Intermediate Similarity	0.7647	NPC472222
Intermediate Similarity	0.7642	NPC292834
Intermediate Similarity	0.7634	NPC318107
Intermediate Similarity	0.7634	NPC93843
Intermediate Similarity	0.7624	NPC222390
Intermediate Similarity	0.7624	NPC244427
Intermediate Similarity	0.7615	NPC212891
Intermediate Similarity	0.7614	NPC298023
Intermediate Similarity	0.7609	NPC168855
Intermediate Similarity	0.7604	NPC141607
Intermediate Similarity	0.7604	NPC187725
Intermediate Similarity	0.76	NPC245561
Intermediate Similarity	0.76	NPC203925
Intermediate Similarity	0.76	NPC476042
Intermediate Similarity	0.76	NPC146351
Intermediate Similarity	0.76	NPC228435
Intermediate Similarity	0.7596	NPC112903
Intermediate Similarity	0.7593	NPC476357
Intermediate Similarity	0.7579	NPC1793
Intermediate Similarity	0.7579	NPC220893
Intermediate Similarity	0.7573	NPC321670
Intermediate Similarity	0.7558	NPC285679
Intermediate Similarity	0.7551	NPC130398
Intermediate Similarity	0.7549	NPC13426
Intermediate Similarity	0.7545	NPC160199
Intermediate Similarity	0.7545	NPC45794
Intermediate Similarity	0.7527	NPC252067
Intermediate Similarity	0.7525	NPC70624
Intermediate Similarity	0.7524	NPC85493
Intermediate Similarity	0.75	NPC109241
Intermediate Similarity	0.75	NPC225060
Intermediate Similarity	0.75	NPC477770
Intermediate Similarity	0.75	NPC78701
Intermediate Similarity	0.75	NPC317280
Intermediate Similarity	0.75	NPC35448
Intermediate Similarity	0.75	NPC153053
Intermediate Similarity	0.75	NPC329387
Intermediate Similarity	0.7477	NPC471189
Intermediate Similarity	0.7477	NPC471188
Intermediate Similarity	0.7477	NPC321852
Intermediate Similarity	0.7477	NPC328694
Intermediate Similarity	0.7473	NPC133050
Intermediate Similarity	0.7473	NPC145053
Intermediate Similarity	0.7471	NPC108218
Intermediate Similarity	0.7451	NPC188895
Intermediate Similarity	0.7449	NPC34243
Intermediate Similarity	0.7449	NPC261181
Intermediate Similarity	0.7442	NPC74458
Intermediate Similarity	0.7431	NPC93181
Intermediate Similarity	0.7429	NPC21929
Intermediate Similarity	0.7429	NPC228737
Intermediate Similarity	0.7426	NPC280869
Intermediate Similarity	0.7426	NPC12730
Intermediate Similarity	0.7426	NPC325497
Intermediate Similarity	0.7423	NPC133461
Intermediate Similarity	0.7411	NPC472708
Intermediate Similarity	0.7407	NPC143768
Intermediate Similarity	0.7407	NPC128368
Intermediate Similarity	0.7404	NPC13495
Intermediate Similarity	0.74	NPC270654
Intermediate Similarity	0.74	NPC249912
Intermediate Similarity	0.74	NPC156021
Intermediate Similarity	0.74	NPC324569
Intermediate Similarity	0.74	NPC293628
Intermediate Similarity	0.74	NPC276775
Intermediate Similarity	0.74	NPC92754
Intermediate Similarity	0.74	NPC289201
Intermediate Similarity	0.74	NPC10781
Intermediate Similarity	0.74	NPC122493
Intermediate Similarity	0.7396	NPC231591
Intermediate Similarity	0.7383	NPC265513
Intermediate Similarity	0.7383	NPC260818
Intermediate Similarity	0.7374	NPC206764
Intermediate Similarity	0.7368	NPC69057
Intermediate Similarity	0.7368	NPC167323
Intermediate Similarity	0.7368	NPC269923
Intermediate Similarity	0.7368	NPC89377
Intermediate Similarity	0.7368	NPC25168
Intermediate Similarity	0.7364	NPC9274
Intermediate Similarity	0.7363	NPC477703
Intermediate Similarity	0.7363	NPC328178
Intermediate Similarity	0.7363	NPC190567
Intermediate Similarity	0.7358	NPC31274
Intermediate Similarity	0.7347	NPC314690
Intermediate Similarity	0.7347	NPC153885
Intermediate Similarity	0.7345	NPC183339
Intermediate Similarity	0.7345	NPC133389
Intermediate Similarity	0.7345	NPC234337
Intermediate Similarity	0.734	NPC475710
Intermediate Similarity	0.7339	NPC294458
Intermediate Similarity	0.7333	NPC50192
Intermediate Similarity	0.7333	NPC317592
Intermediate Similarity	0.7327	NPC260000
Intermediate Similarity	0.7327	NPC145052
Intermediate Similarity	0.732	NPC26224
Intermediate Similarity	0.732	NPC258627
Intermediate Similarity	0.7315	NPC270699
Intermediate Similarity	0.7315	NPC82899
Intermediate Similarity	0.7315	NPC280789
Intermediate Similarity	0.7312	NPC197581
Intermediate Similarity	0.7308	NPC31786

Drug Structure

NPD1086 OpenBabel08201723592D 31 30 0 0 1 0 0 0 0 0999 V2000 13.6244 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.0263 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 22 1 0 0 0 0 20 18 1 6 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	206.13
ALogP	0.9491
MLogP	2.67
XLogP	5.342
HDA	2
HBD	1
Rotatable Bonds	8
TPSA	37.3
RO5 Violation	1