NPASS drugs

Drug Information

Drug ID:	NPD3259
Drug Name:	Clometacin
Molecular Formula:	C19H16ClNO4
Canonical SMILES:	COc1ccc2c(c1)n(CC(=O)O)c(c2C(=O)c1ccc(cc1)Cl)C
Standard InCHI:	InChI=1S/C19H16ClNO4/c1-11-18(19(24)12-3-5-13(20)6-4-12)15-8-7-14(25-2)9-16(15)21(11)10-17(22)23/h3-9H,10H2,1-2H3,(H,22,23)
Standard InCHIKey:	DGMZLCLHHVYDIS-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3259

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	321
0.1-0.2	2009
0.2-0.3	8805
0.3-0.4	3865
0.4-0.5	11837
0.5-0.6	2590
0.6-0.7	1240
0.7-0.8	223
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	0.7963	NPC146418
Intermediate Similarity	0.7963	NPC87413
Intermediate Similarity	0.7944	NPC4687
Intermediate Similarity	0.792	NPC260434
Intermediate Similarity	0.7911	NPC194740
Intermediate Similarity	0.784	NPC295898
Intermediate Similarity	0.7812	NPC122436
Intermediate Similarity	0.7792	NPC101350
Intermediate Similarity	0.7783	NPC169402
Intermediate Similarity	0.7758	NPC174760
Intermediate Similarity	0.7749	NPC235685
Intermediate Similarity	0.7742	NPC39679
Intermediate Similarity	0.7696	NPC249583
Intermediate Similarity	0.7692	NPC116238
Intermediate Similarity	0.7682	NPC264176
Intermediate Similarity	0.7675	NPC471762
Intermediate Similarity	0.7668	NPC473041
Intermediate Similarity	0.76	NPC150239
Intermediate Similarity	0.7589	NPC303658
Intermediate Similarity	0.7543	NPC329631
Intermediate Similarity	0.7543	NPC323198
Intermediate Similarity	0.7534	NPC321428
Intermediate Similarity	0.7531	NPC63971
Intermediate Similarity	0.7531	NPC91868
Intermediate Similarity	0.7523	NPC308137
Intermediate Similarity	0.7523	NPC310211
Intermediate Similarity	0.7522	NPC66777
Intermediate Similarity	0.7522	NPC274640
Intermediate Similarity	0.7511	NPC247803
Intermediate Similarity	0.7511	NPC470020
Intermediate Similarity	0.75	NPC152768
Intermediate Similarity	0.75	NPC148183
Intermediate Similarity	0.75	NPC3207
Intermediate Similarity	0.7489	NPC472287
Intermediate Similarity	0.7489	NPC472286
Intermediate Similarity	0.7489	NPC60621
Intermediate Similarity	0.7489	NPC300156
Intermediate Similarity	0.7478	NPC208084
Intermediate Similarity	0.7467	NPC179287
Intermediate Similarity	0.7467	NPC21638
Intermediate Similarity	0.7457	NPC300114
Intermediate Similarity	0.7456	NPC144452
Intermediate Similarity	0.7445	NPC323969
Intermediate Similarity	0.7444	NPC472098
Intermediate Similarity	0.7434	NPC184408
Intermediate Similarity	0.7426	NPC148889
Intermediate Similarity	0.7425	NPC49547
Intermediate Similarity	0.7412	NPC198503
Intermediate Similarity	0.7411	NPC236668
Intermediate Similarity	0.7411	NPC39500
Intermediate Similarity	0.7404	NPC473187
Intermediate Similarity	0.7403	NPC478078
Intermediate Similarity	0.7403	NPC74575
Intermediate Similarity	0.7393	NPC473105
Intermediate Similarity	0.7389	NPC305984
Intermediate Similarity	0.7387	NPC469589
Intermediate Similarity	0.7387	NPC174758
Intermediate Similarity	0.7378	NPC146976
Intermediate Similarity	0.7376	NPC183777
Intermediate Similarity	0.7376	NPC193238
Intermediate Similarity	0.7373	NPC240384
Intermediate Similarity	0.7368	NPC472099
Intermediate Similarity	0.7368	NPC54066
Intermediate Similarity	0.7362	NPC316411
Intermediate Similarity	0.7357	NPC46561
Intermediate Similarity	0.7345	NPC330009
Intermediate Similarity	0.7342	NPC474183
Intermediate Similarity	0.7333	NPC208522
Intermediate Similarity	0.7327	NPC472284
Intermediate Similarity	0.7327	NPC306376
Intermediate Similarity	0.7325	NPC74360
Intermediate Similarity	0.7318	NPC134848
Intermediate Similarity	0.7314	NPC270515
Intermediate Similarity	0.7308	NPC315062
Intermediate Similarity	0.7308	NPC267853
Intermediate Similarity	0.7299	NPC282103
Intermediate Similarity	0.7295	NPC84347
Intermediate Similarity	0.7281	NPC70956
Intermediate Similarity	0.7281	NPC243834
Intermediate Similarity	0.7281	NPC96321
Intermediate Similarity	0.7277	NPC244897
Intermediate Similarity	0.7276	NPC478083
Intermediate Similarity	0.7273	NPC51388
Intermediate Similarity	0.7273	NPC322482
Intermediate Similarity	0.7264	NPC194040
Intermediate Similarity	0.7253	NPC157931
Intermediate Similarity	0.7252	NPC45190
Intermediate Similarity	0.7251	NPC84478
Intermediate Similarity	0.7244	NPC23294
Intermediate Similarity	0.7238	NPC41501
Intermediate Similarity	0.7235	NPC472116
Intermediate Similarity	0.7234	NPC474688
Intermediate Similarity	0.7227	NPC15801
Intermediate Similarity	0.7227	NPC177056
Intermediate Similarity	0.7227	NPC470022
Intermediate Similarity	0.7227	NPC184680
Intermediate Similarity	0.7225	NPC118228
Intermediate Similarity	0.7222	NPC230403
Intermediate Similarity	0.7217	NPC225279
Intermediate Similarity	0.7217	NPC241025
Intermediate Similarity	0.7217	NPC128115
Intermediate Similarity	0.7215	NPC39370
Intermediate Similarity	0.7215	NPC280714
Intermediate Similarity	0.7213	NPC165964
Intermediate Similarity	0.721	NPC470018
Intermediate Similarity	0.721	NPC319232
Intermediate Similarity	0.721	NPC24370
Intermediate Similarity	0.7208	NPC475844
Intermediate Similarity	0.7207	NPC132539
Intermediate Similarity	0.7203	NPC196718
Intermediate Similarity	0.7203	NPC473186
Intermediate Similarity	0.72	NPC303951
Intermediate Similarity	0.72	NPC471304
Intermediate Similarity	0.7197	NPC470785
Intermediate Similarity	0.7197	NPC470784
Intermediate Similarity	0.7195	NPC244543
Intermediate Similarity	0.7193	NPC274982
Intermediate Similarity	0.7186	NPC280799
Intermediate Similarity	0.7182	NPC329747
Intermediate Similarity	0.7179	NPC192712
Intermediate Similarity	0.7174	NPC298436
Intermediate Similarity	0.7173	NPC284888
Intermediate Similarity	0.7173	NPC172222
Intermediate Similarity	0.7171	NPC132385
Intermediate Similarity	0.7168	NPC187501
Intermediate Similarity	0.7167	NPC97746
Intermediate Similarity	0.7166	NPC303374
Intermediate Similarity	0.7164	NPC169716
Intermediate Similarity	0.7162	NPC317572
Intermediate Similarity	0.7162	NPC475774
Intermediate Similarity	0.7156	NPC174672
Intermediate Similarity	0.7149	NPC216369
Intermediate Similarity	0.7143	NPC182222
Intermediate Similarity	0.7143	NPC253675
Intermediate Similarity	0.7137	NPC12344
Intermediate Similarity	0.7131	NPC474192
Intermediate Similarity	0.7131	NPC161801
Intermediate Similarity	0.7131	NPC475720
Intermediate Similarity	0.7131	NPC102593
Intermediate Similarity	0.713	NPC285558
Intermediate Similarity	0.713	NPC138370
Intermediate Similarity	0.7124	NPC314633
Intermediate Similarity	0.7119	NPC81939
Intermediate Similarity	0.7118	NPC74969
Intermediate Similarity	0.7117	NPC57398
Intermediate Similarity	0.7111	NPC475910
Intermediate Similarity	0.7111	NPC210828
Intermediate Similarity	0.7111	NPC86834
Intermediate Similarity	0.7106	NPC118559
Intermediate Similarity	0.7106	NPC261251
Intermediate Similarity	0.7106	NPC304307
Intermediate Similarity	0.7106	NPC34580
Intermediate Similarity	0.7106	NPC124920
Intermediate Similarity	0.7105	NPC469592
Intermediate Similarity	0.7105	NPC471080
Intermediate Similarity	0.7103	NPC160381
Intermediate Similarity	0.7101	NPC22481
Intermediate Similarity	0.71	NPC288987
Intermediate Similarity	0.7093	NPC220337
Intermediate Similarity	0.7091	NPC72211
Intermediate Similarity	0.709	NPC475666
Intermediate Similarity	0.7087	NPC246658
Intermediate Similarity	0.7083	NPC6786
Intermediate Similarity	0.7083	NPC104712
Intermediate Similarity	0.7082	NPC216612
Intermediate Similarity	0.7082	NPC220851
Intermediate Similarity	0.7082	NPC210434
Intermediate Similarity	0.708	NPC325297
Intermediate Similarity	0.7076	NPC246381
Intermediate Similarity	0.7076	NPC100547
Intermediate Similarity	0.7068	NPC53534
Intermediate Similarity	0.7067	NPC315545
Intermediate Similarity	0.7067	NPC314297
Intermediate Similarity	0.7067	NPC53344
Intermediate Similarity	0.7064	NPC214142
Intermediate Similarity	0.7056	NPC469594
Intermediate Similarity	0.7056	NPC329982
Intermediate Similarity	0.7048	NPC269367
Intermediate Similarity	0.7046	NPC24019
Intermediate Similarity	0.7046	NPC322135
Intermediate Similarity	0.7046	NPC278525
Intermediate Similarity	0.7046	NPC223409
Intermediate Similarity	0.7046	NPC95240
Intermediate Similarity	0.7045	NPC67401
Intermediate Similarity	0.7043	NPC322064
Intermediate Similarity	0.7043	NPC36405
Intermediate Similarity	0.7042	NPC470017
Intermediate Similarity	0.7042	NPC108342
Intermediate Similarity	0.704	NPC475112
Intermediate Similarity	0.704	NPC258048
Intermediate Similarity	0.704	NPC291535
Intermediate Similarity	0.704	NPC475085
Intermediate Similarity	0.7039	NPC299582
Intermediate Similarity	0.7037	NPC124300
Intermediate Similarity	0.7035	NPC470931
Intermediate Similarity	0.7035	NPC266249
Intermediate Similarity	0.7034	NPC473185
Intermediate Similarity	0.7034	NPC257851
Intermediate Similarity	0.7032	NPC131017
Intermediate Similarity	0.7029	NPC323752

Drug Structure

NPD3259 OpenBabel08211703112D 26 28 0 0 0 0 0 0 0 0999 V2000 1.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 -2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 -3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3283 -3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 -3.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 -1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 -4.8212 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 -2.3164 1.2784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 -0.4158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 -0.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -2.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 -0.6237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 3 12 2 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 11 18 2 0 0 0 0 11 21 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 23 26 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	357.08
ALogP	0.4398
MLogP	2.89
XLogP	3.624
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	68.53
RO5 Violation	0