NPASS drugs

Drug Information

Drug ID:	NPD6370
Drug Name:	Budesonide
Molecular Formula:	C25H34O6
Canonical SMILES:	CCCC1O[C@H]2[C@](O1)(C(=O)CO)[C@@]1([C@@H](C2)[C@@H]2CCC3=CC(=O)C=C[C@@]3([C@H]2[C@H](C1)O)C)C
Standard InCHI:	InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1
Standard InCHIKey:	VOVIALXJUBGFJZ-KWVAZRHASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6370

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	184
0.1-0.2	986
0.2-0.3	3128
0.3-0.4	5608
0.4-0.5	9146
0.5-0.6	5191
0.6-0.7	4057
0.7-0.8	2400
0.8-0.85	168
0.85-0.9	21
0.9-0.95	1
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	0.9478	NPC313528
High Similarity	0.8947	NPC471173
High Similarity	0.8947	NPC471627
High Similarity	0.8793	NPC302471
High Similarity	0.8783	NPC178981
High Similarity	0.8689	NPC305496
High Similarity	0.8607	NPC47113
High Similarity	0.8607	NPC174367
High Similarity	0.8595	NPC238005
High Similarity	0.8595	NPC141196
High Similarity	0.8595	NPC1980
High Similarity	0.8571	NPC319570
High Similarity	0.8571	NPC161065
High Similarity	0.8547	NPC477580
High Similarity	0.8537	NPC42399
High Similarity	0.8525	NPC475194
High Similarity	0.8525	NPC277191
High Similarity	0.8525	NPC190846
High Similarity	0.8525	NPC473255
High Similarity	0.8522	NPC235077
High Similarity	0.8512	NPC216866
High Similarity	0.85	NPC241192
Intermediate Similarity	0.8468	NPC311534
Intermediate Similarity	0.8468	NPC168899
Intermediate Similarity	0.8468	NPC293623
Intermediate Similarity	0.8468	NPC69273
Intermediate Similarity	0.8462	NPC260665
Intermediate Similarity	0.8455	NPC198714
Intermediate Similarity	0.8455	NPC93368
Intermediate Similarity	0.843	NPC42675
Intermediate Similarity	0.8425	NPC471234
Intermediate Similarity	0.8421	NPC44063
Intermediate Similarity	0.8413	NPC471855
Intermediate Similarity	0.8407	NPC100955
Intermediate Similarity	0.8407	NPC121566
Intermediate Similarity	0.839	NPC471398
Intermediate Similarity	0.8387	NPC473265
Intermediate Similarity	0.8362	NPC163314
Intermediate Similarity	0.8362	NPC470065
Intermediate Similarity	0.8362	NPC101450
Intermediate Similarity	0.8361	NPC28532
Intermediate Similarity	0.8346	NPC88668
Intermediate Similarity	0.8333	NPC297179
Intermediate Similarity	0.8333	NPC241008
Intermediate Similarity	0.8333	NPC63023
Intermediate Similarity	0.8333	NPC95243
Intermediate Similarity	0.832	NPC473888
Intermediate Similarity	0.832	NPC473620
Intermediate Similarity	0.8306	NPC104427
Intermediate Similarity	0.8305	NPC52634
Intermediate Similarity	0.8305	NPC477944
Intermediate Similarity	0.8276	NPC2766
Intermediate Similarity	0.8254	NPC470880
Intermediate Similarity	0.8254	NPC473593
Intermediate Similarity	0.8254	NPC471407
Intermediate Similarity	0.825	NPC218970
Intermediate Similarity	0.824	NPC287423
Intermediate Similarity	0.824	NPC117702
Intermediate Similarity	0.824	NPC470882
Intermediate Similarity	0.824	NPC469757
Intermediate Similarity	0.824	NPC298841
Intermediate Similarity	0.824	NPC473253
Intermediate Similarity	0.824	NPC471357
Intermediate Similarity	0.824	NPC2757
Intermediate Similarity	0.824	NPC152091
Intermediate Similarity	0.824	NPC146456
Intermediate Similarity	0.824	NPC292290
Intermediate Similarity	0.8235	NPC326542
Intermediate Similarity	0.8226	NPC30188
Intermediate Similarity	0.8226	NPC473505
Intermediate Similarity	0.8226	NPC177820
Intermediate Similarity	0.822	NPC130427
Intermediate Similarity	0.822	NPC207251
Intermediate Similarity	0.8214	NPC144956
Intermediate Similarity	0.8211	NPC131824
Intermediate Similarity	0.8205	NPC474567
Intermediate Similarity	0.8205	NPC42776
Intermediate Similarity	0.8203	NPC475487
Intermediate Similarity	0.8197	NPC471406
Intermediate Similarity	0.8189	NPC173347
Intermediate Similarity	0.8182	NPC475632
Intermediate Similarity	0.8182	NPC86020
Intermediate Similarity	0.8174	NPC470309
Intermediate Similarity	0.8167	NPC152199
Intermediate Similarity	0.8167	NPC134869
Intermediate Similarity	0.8167	NPC235539
Intermediate Similarity	0.8167	NPC243981
Intermediate Similarity	0.8167	NPC270958
Intermediate Similarity	0.816	NPC285091
Intermediate Similarity	0.8151	NPC194100
Intermediate Similarity	0.8145	NPC228701
Intermediate Similarity	0.8145	NPC27363
Intermediate Similarity	0.814	NPC198361
Intermediate Similarity	0.814	NPC478069
Intermediate Similarity	0.8136	NPC207689
Intermediate Similarity	0.8136	NPC471243
Intermediate Similarity	0.813	NPC476543
Intermediate Similarity	0.813	NPC470921
Intermediate Similarity	0.813	NPC476545
Intermediate Similarity	0.813	NPC476544
Intermediate Similarity	0.812	NPC246205
Intermediate Similarity	0.812	NPC470257
Intermediate Similarity	0.8115	NPC473203
Intermediate Similarity	0.8115	NPC469488
Intermediate Similarity	0.8115	NPC473920
Intermediate Similarity	0.8115	NPC161738
Intermediate Similarity	0.811	NPC86159
Intermediate Similarity	0.811	NPC469755
Intermediate Similarity	0.811	NPC9499
Intermediate Similarity	0.811	NPC469753
Intermediate Similarity	0.811	NPC10823
Intermediate Similarity	0.811	NPC471352
Intermediate Similarity	0.811	NPC180079
Intermediate Similarity	0.811	NPC251866
Intermediate Similarity	0.811	NPC17896
Intermediate Similarity	0.811	NPC70542
Intermediate Similarity	0.811	NPC89514
Intermediate Similarity	0.811	NPC471361
Intermediate Similarity	0.811	NPC6108
Intermediate Similarity	0.811	NPC469751
Intermediate Similarity	0.811	NPC219085
Intermediate Similarity	0.811	NPC471360
Intermediate Similarity	0.811	NPC469752
Intermediate Similarity	0.811	NPC469754
Intermediate Similarity	0.811	NPC471359
Intermediate Similarity	0.811	NPC471358
Intermediate Similarity	0.811	NPC284406
Intermediate Similarity	0.811	NPC197707
Intermediate Similarity	0.8099	NPC477116
Intermediate Similarity	0.8099	NPC27999
Intermediate Similarity	0.8083	NPC18547
Intermediate Similarity	0.8083	NPC474906
Intermediate Similarity	0.8083	NPC243354
Intermediate Similarity	0.8083	NPC474557
Intermediate Similarity	0.8083	NPC74727
Intermediate Similarity	0.808	NPC469842
Intermediate Similarity	0.808	NPC469841
Intermediate Similarity	0.808	NPC470922
Intermediate Similarity	0.808	NPC6615
Intermediate Similarity	0.808	NPC7850
Intermediate Similarity	0.8077	NPC171619
Intermediate Similarity	0.807	NPC22388
Intermediate Similarity	0.8067	NPC471244
Intermediate Similarity	0.8067	NPC205534
Intermediate Similarity	0.8067	NPC471245
Intermediate Similarity	0.8067	NPC71348
Intermediate Similarity	0.8065	NPC471965
Intermediate Similarity	0.8065	NPC222688
Intermediate Similarity	0.8051	NPC52241
Intermediate Similarity	0.8051	NPC154856
Intermediate Similarity	0.8051	NPC5284
Intermediate Similarity	0.8051	NPC197428
Intermediate Similarity	0.8051	NPC475317
Intermediate Similarity	0.8049	NPC475187
Intermediate Similarity	0.8049	NPC109973
Intermediate Similarity	0.8047	NPC213634
Intermediate Similarity	0.8047	NPC476852
Intermediate Similarity	0.8036	NPC18509
Intermediate Similarity	0.8034	NPC469845
Intermediate Similarity	0.8034	NPC469844
Intermediate Similarity	0.8034	NPC272576
Intermediate Similarity	0.8034	NPC473288
Intermediate Similarity	0.8034	NPC258323
Intermediate Similarity	0.8033	NPC188667
Intermediate Similarity	0.8033	NPC118638
Intermediate Similarity	0.8033	NPC239293
Intermediate Similarity	0.8033	NPC204552
Intermediate Similarity	0.8031	NPC475636
Intermediate Similarity	0.8031	NPC295220
Intermediate Similarity	0.8031	NPC245094
Intermediate Similarity	0.8017	NPC210178
Intermediate Similarity	0.8017	NPC266728
Intermediate Similarity	0.8017	NPC207217
Intermediate Similarity	0.8017	NPC49492
Intermediate Similarity	0.8017	NPC96377
Intermediate Similarity	0.8016	NPC225049
Intermediate Similarity	0.8016	NPC469750
Intermediate Similarity	0.8016	NPC250556
Intermediate Similarity	0.8	NPC117185
Intermediate Similarity	0.8	NPC317210
Intermediate Similarity	0.8	NPC202889
Intermediate Similarity	0.8	NPC140723
Intermediate Similarity	0.8	NPC471964
Intermediate Similarity	0.8	NPC202666
Intermediate Similarity	0.8	NPC262199
Intermediate Similarity	0.8	NPC14617
Intermediate Similarity	0.8	NPC255017
Intermediate Similarity	0.8	NPC227397
Intermediate Similarity	0.8	NPC471961
Intermediate Similarity	0.8	NPC102619
Intermediate Similarity	0.7984	NPC204731
Intermediate Similarity	0.7984	NPC46570
Intermediate Similarity	0.7984	NPC249553
Intermediate Similarity	0.7984	NPC202051
Intermediate Similarity	0.7984	NPC254614
Intermediate Similarity	0.7984	NPC470878
Intermediate Similarity	0.7984	NPC182900
Intermediate Similarity	0.7984	NPC100390
Intermediate Similarity	0.7984	NPC473256
Intermediate Similarity	0.7983	NPC231589

Drug Structure

NPD6370 OpenBabel08211709092D 33 37 0 0 1 0 0 0 0 0999 V2000 3.3910 -0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 1.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 0.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7138 -0.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 4.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7145 2.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8713 2.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8713 4.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5723 2.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 -0.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7145 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 2.5491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4983 2.0623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1848 1.0886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7170 -0.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.5755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9260 0.3009 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1848 2.0623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0281 2.5491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4983 1.0886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5723 0.7877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2576 -1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5578 4.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 0.6018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 -1.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 1.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 -2.3632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 -0.3719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 26 1 0 0 0 0 14 23 1 0 0 0 0 15 27 2 0 0 0 0 16 7 1 1 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 24 1 6 0 0 0 18 22 1 0 0 0 0 18 28 1 6 0 0 0 19 29 2 0 0 0 0 20 25 1 1 0 0 0 20 30 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 22 23 1 6 0 0 0 23 2 1 6 0 0 0 24 25 1 1 0 0 0 25 19 1 6 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000320
DrugBank	DB01222
ChEMBL	CHEMBL1370
IUPHAR/BPS	7434
PharmaGKB	PA448681
KEGG Drug	D00246
PubChem CID	5281004
ChEBI	3207
CAS Number	51333-22-3

Drug Properties

Molecular Weight	430.24
ALogP	-1.4041
MLogP	3.55
XLogP	1.914
HDA	6
HBD	2
Rotatable Bonds	9
TPSA	93.06
RO5 Violation	0