NPASS drugs

Drug Information

Drug ID:	NPD5167
Drug Name:	Mometasone
Molecular Formula:	C22H28Cl2O4
Canonical SMILES:	ClCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl
Standard InCHI:	InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
Standard InCHIKey:	QLIIKPVHVRXHRI-CXSFZGCWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5167

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	169
0.1-0.2	1042
0.2-0.3	4084
0.3-0.4	9979
0.4-0.5	7381
0.5-0.6	5055
0.6-0.7	2829
0.7-0.8	346
0.8-0.85	4
0.85-0.9	1
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
High Similarity	0.8585	NPC144956
Intermediate Similarity	0.8396	NPC18509
Intermediate Similarity	0.8125	NPC44063
Intermediate Similarity	0.8095	NPC168027
Intermediate Similarity	0.8095	NPC185936
Intermediate Similarity	0.7982	NPC2766
Intermediate Similarity	0.7913	NPC235077
Intermediate Similarity	0.7857	NPC311612
Intermediate Similarity	0.7826	NPC214644
Intermediate Similarity	0.781	NPC328539
Intermediate Similarity	0.7807	NPC185
Intermediate Similarity	0.7798	NPC192428
Intermediate Similarity	0.7786	NPC473396
Intermediate Similarity	0.7778	NPC111015
Intermediate Similarity	0.7768	NPC87351
Intermediate Similarity	0.7748	NPC15390
Intermediate Similarity	0.7736	NPC310010
Intermediate Similarity	0.7736	NPC326627
Intermediate Similarity	0.7734	NPC296617
Intermediate Similarity	0.768	NPC156797
Intermediate Similarity	0.7658	NPC114274
Intermediate Similarity	0.7636	NPC249954
Intermediate Similarity	0.7636	NPC49371
Intermediate Similarity	0.7634	NPC473233
Intermediate Similarity	0.7632	NPC235889
Intermediate Similarity	0.7632	NPC137657
Intermediate Similarity	0.7627	NPC71348
Intermediate Similarity	0.7619	NPC327115
Intermediate Similarity	0.7615	NPC130447
Intermediate Similarity	0.7615	NPC245017
Intermediate Similarity	0.7615	NPC245972
Intermediate Similarity	0.7615	NPC196485
Intermediate Similarity	0.7611	NPC477915
Intermediate Similarity	0.7611	NPC473424
Intermediate Similarity	0.7597	NPC198361
Intermediate Similarity	0.7593	NPC272746
Intermediate Similarity	0.7589	NPC154072
Intermediate Similarity	0.7589	NPC474720
Intermediate Similarity	0.757	NPC275740
Intermediate Similarity	0.757	NPC86319
Intermediate Similarity	0.757	NPC474245
Intermediate Similarity	0.757	NPC477943
Intermediate Similarity	0.757	NPC76879
Intermediate Similarity	0.7568	NPC190554
Intermediate Similarity	0.7565	NPC476027
Intermediate Similarity	0.7565	NPC48733
Intermediate Similarity	0.7565	NPC257353
Intermediate Similarity	0.7565	NPC181265
Intermediate Similarity	0.7565	NPC85829
Intermediate Similarity	0.7565	NPC171137
Intermediate Similarity	0.7565	NPC152695
Intermediate Similarity	0.7565	NPC214264
Intermediate Similarity	0.7565	NPC202167
Intermediate Similarity	0.7565	NPC260268
Intermediate Similarity	0.7565	NPC49958
Intermediate Similarity	0.7565	NPC319077
Intermediate Similarity	0.7565	NPC150531
Intermediate Similarity	0.7565	NPC296945
Intermediate Similarity	0.7565	NPC50692
Intermediate Similarity	0.7565	NPC302607
Intermediate Similarity	0.7565	NPC97202
Intermediate Similarity	0.7545	NPC259286
Intermediate Similarity	0.7544	NPC191892
Intermediate Similarity	0.7544	NPC111323
Intermediate Similarity	0.754	NPC287903
Intermediate Similarity	0.7523	NPC474807
Intermediate Similarity	0.7523	NPC233118
Intermediate Similarity	0.7523	NPC475255
Intermediate Similarity	0.75	NPC147954
Intermediate Similarity	0.75	NPC220229
Intermediate Similarity	0.75	NPC83744
Intermediate Similarity	0.75	NPC475060
Intermediate Similarity	0.7478	NPC209502
Intermediate Similarity	0.7478	NPC204833
Intermediate Similarity	0.7477	NPC143767
Intermediate Similarity	0.7477	NPC96859
Intermediate Similarity	0.7477	NPC305483
Intermediate Similarity	0.7477	NPC328162
Intermediate Similarity	0.7477	NPC477853
Intermediate Similarity	0.7477	NPC131470
Intermediate Similarity	0.7458	NPC197428
Intermediate Similarity	0.7455	NPC8993
Intermediate Similarity	0.7453	NPC20688
Intermediate Similarity	0.7438	NPC270958
Intermediate Similarity	0.7436	NPC329417
Intermediate Similarity	0.7436	NPC217201
Intermediate Similarity	0.7431	NPC475806
Intermediate Similarity	0.7431	NPC99380
Intermediate Similarity	0.7429	NPC321187
Intermediate Similarity	0.7429	NPC161423
Intermediate Similarity	0.7429	NPC227064
Intermediate Similarity	0.7429	NPC237712
Intermediate Similarity	0.7429	NPC144258
Intermediate Similarity	0.7429	NPC58841
Intermediate Similarity	0.7429	NPC329043
Intermediate Similarity	0.7417	NPC73300
Intermediate Similarity	0.7417	NPC108721
Intermediate Similarity	0.7414	NPC149047
Intermediate Similarity	0.7411	NPC108078
Intermediate Similarity	0.7407	NPC31985
Intermediate Similarity	0.7407	NPC119416
Intermediate Similarity	0.7407	NPC1015
Intermediate Similarity	0.7391	NPC249187
Intermediate Similarity	0.7391	NPC247957
Intermediate Similarity	0.7391	NPC117185
Intermediate Similarity	0.7387	NPC474602
Intermediate Similarity	0.7387	NPC473170
Intermediate Similarity	0.7387	NPC472485
Intermediate Similarity	0.7387	NPC472824
Intermediate Similarity	0.7387	NPC280725
Intermediate Similarity	0.7383	NPC475740
Intermediate Similarity	0.7383	NPC58063
Intermediate Similarity	0.7377	NPC471854
Intermediate Similarity	0.7373	NPC258543
Intermediate Similarity	0.7373	NPC241927
Intermediate Similarity	0.7373	NPC11710
Intermediate Similarity	0.7368	NPC302537
Intermediate Similarity	0.7368	NPC163372
Intermediate Similarity	0.7364	NPC470376
Intermediate Similarity	0.7364	NPC12722
Intermediate Similarity	0.7364	NPC470375
Intermediate Similarity	0.7364	NPC69454
Intermediate Similarity	0.7358	NPC470574
Intermediate Similarity	0.7358	NPC36350
Intermediate Similarity	0.735	NPC43285
Intermediate Similarity	0.735	NPC477916
Intermediate Similarity	0.735	NPC165873
Intermediate Similarity	0.735	NPC475294
Intermediate Similarity	0.735	NPC58370
Intermediate Similarity	0.7345	NPC477854
Intermediate Similarity	0.7339	NPC129913
Intermediate Similarity	0.7339	NPC85173
Intermediate Similarity	0.7339	NPC183283
Intermediate Similarity	0.7339	NPC171441
Intermediate Similarity	0.7339	NPC126993
Intermediate Similarity	0.7339	NPC320026
Intermediate Similarity	0.7339	NPC191684
Intermediate Similarity	0.7333	NPC100267
Intermediate Similarity	0.7333	NPC475524
Intermediate Similarity	0.7328	NPC29705
Intermediate Similarity	0.7317	NPC118638
Intermediate Similarity	0.7317	NPC257457
Intermediate Similarity	0.7317	NPC311554
Intermediate Similarity	0.7315	NPC158778
Intermediate Similarity	0.7315	NPC471722
Intermediate Similarity	0.7304	NPC119601
Intermediate Similarity	0.7304	NPC308726
Intermediate Similarity	0.7304	NPC22388
Intermediate Similarity	0.7297	NPC299100
Intermediate Similarity	0.7297	NPC471207
Intermediate Similarity	0.7297	NPC166906
Intermediate Similarity	0.729	NPC153699
Intermediate Similarity	0.729	NPC31564
Intermediate Similarity	0.729	NPC474732
Intermediate Similarity	0.729	NPC145879
Intermediate Similarity	0.729	NPC51014
Intermediate Similarity	0.729	NPC72133
Intermediate Similarity	0.729	NPC474778
Intermediate Similarity	0.729	NPC474733
Intermediate Similarity	0.729	NPC76164
Intermediate Similarity	0.7288	NPC177064
Intermediate Similarity	0.7288	NPC94529
Intermediate Similarity	0.7288	NPC65941
Intermediate Similarity	0.7281	NPC83709
Intermediate Similarity	0.7281	NPC110149
Intermediate Similarity	0.7281	NPC112167
Intermediate Similarity	0.7273	NPC202889
Intermediate Similarity	0.7273	NPC194100
Intermediate Similarity	0.7273	NPC63748
Intermediate Similarity	0.7273	NPC473998
Intermediate Similarity	0.7273	NPC472978
Intermediate Similarity	0.7265	NPC60681
Intermediate Similarity	0.7264	NPC214043
Intermediate Similarity	0.7264	NPC82902
Intermediate Similarity	0.7264	NPC85774
Intermediate Similarity	0.7257	NPC43747
Intermediate Similarity	0.725	NPC207689
Intermediate Similarity	0.725	NPC118860
Intermediate Similarity	0.725	NPC43775
Intermediate Similarity	0.725	NPC214797
Intermediate Similarity	0.725	NPC231589
Intermediate Similarity	0.7248	NPC309603
Intermediate Similarity	0.7248	NPC472973
Intermediate Similarity	0.7248	NPC2983
Intermediate Similarity	0.7248	NPC186688
Intermediate Similarity	0.7248	NPC32830
Intermediate Similarity	0.7248	NPC473999
Intermediate Similarity	0.7241	NPC470839
Intermediate Similarity	0.7238	NPC193347
Intermediate Similarity	0.7232	NPC470016
Intermediate Similarity	0.7232	NPC271195
Intermediate Similarity	0.7232	NPC317586
Intermediate Similarity	0.7232	NPC472932
Intermediate Similarity	0.7232	NPC180950
Intermediate Similarity	0.7227	NPC470257
Intermediate Similarity	0.7222	NPC93778
Intermediate Similarity	0.7222	NPC313528
Intermediate Similarity	0.7222	NPC317590
Intermediate Similarity	0.7222	NPC141292
Intermediate Similarity	0.7217	NPC476223

Drug Structure

NPD5167 OpenBabel08211706322D 30 33 0 0 1 0 0 0 0 0999 V2000 -1.7160 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 -0.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 0.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 -3.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 -2.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0588 -1.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 -1.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 -1.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 -3.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 1.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 -0.4871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3738 -2.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0591 -2.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -1.9462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8437 -1.4596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5299 -0.4861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3735 -1.9457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8434 -0.4866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5301 -1.4592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6477 0.6229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 -0.9580 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 -3.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3724 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7233 1.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 0.4861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3721 0.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -0.2369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 11 23 1 0 0 0 0 12 22 1 1 0 0 0 13 19 1 0 0 0 0 14 25 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 1 0 0 0 16 20 1 6 0 0 0 17 21 1 6 0 0 0 17 26 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 1 0 0 0 20 22 1 1 0 0 0 21 24 1 1 0 0 0 22 18 1 6 0 0 0 22 28 1 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001042
DrugBank	DB00764
ChEMBL	CHEMBL1201404
IUPHAR/BPS	9029
PharmaGKB	PA450541
KEGG Drug	D08227
PubChem CID	441335
ChEBI	6970
CAS Number	105102-22-5

Drug Properties

Molecular Weight	426.14
ALogP	0.5252
MLogP	3.22
XLogP	2.12
HDA	4
HBD	2
Rotatable Bonds	9
TPSA	74.6
RO5 Violation	0