NPASS drugs

Drug Information

Drug ID:	NPD7736
Drug Name:	Ciclesonide
Molecular Formula:	C32H44O7
Canonical SMILES:	O=C(C(C)C)OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1CCC1=CC(=O)C=C[C@]21C)C1CCCCC1
Standard InCHI:	InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1
Standard InCHIKey:	LUKZNWIVRBCLON-GXOBDPJESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7736

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	188
0.1-0.2	1027
0.2-0.3	3155
0.3-0.4	5639
0.4-0.5	8916
0.5-0.6	5225
0.6-0.7	3993
0.7-0.8	2367
0.8-0.85	360
0.85-0.9	19
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	0.9083	NPC313528
High Similarity	0.8862	NPC47113
High Similarity	0.8862	NPC174367
High Similarity	0.8678	NPC161065
High Similarity	0.8678	NPC319570
High Similarity	0.8661	NPC471855
High Similarity	0.864	NPC42399
High Similarity	0.8629	NPC473255
High Similarity	0.8607	NPC241192
High Similarity	0.8571	NPC471627
High Similarity	0.8571	NPC471173
High Similarity	0.8571	NPC178981
High Similarity	0.8571	NPC311534
High Similarity	0.856	NPC285091
High Similarity	0.8548	NPC141196
High Similarity	0.8548	NPC1980
High Similarity	0.8548	NPC238005
High Similarity	0.8504	NPC471407
High Similarity	0.85	NPC471398
High Similarity	0.85	NPC477580
Intermediate Similarity	0.8492	NPC469757
Intermediate Similarity	0.8492	NPC117702
Intermediate Similarity	0.8492	NPC471357
Intermediate Similarity	0.8492	NPC473265
Intermediate Similarity	0.8492	NPC305496
Intermediate Similarity	0.8492	NPC146456
Intermediate Similarity	0.8492	NPC298841
Intermediate Similarity	0.848	NPC277191
Intermediate Similarity	0.848	NPC475194
Intermediate Similarity	0.848	NPC177820
Intermediate Similarity	0.848	NPC469842
Intermediate Similarity	0.848	NPC190846
Intermediate Similarity	0.848	NPC469841
Intermediate Similarity	0.848	NPC30188
Intermediate Similarity	0.8475	NPC101450
Intermediate Similarity	0.8468	NPC471965
Intermediate Similarity	0.8455	NPC471406
Intermediate Similarity	0.845	NPC88668
Intermediate Similarity	0.8443	NPC239293
Intermediate Similarity	0.8443	NPC297179
Intermediate Similarity	0.8438	NPC173347
Intermediate Similarity	0.843	NPC302471
Intermediate Similarity	0.8425	NPC473888
Intermediate Similarity	0.8425	NPC293623
Intermediate Similarity	0.8425	NPC168899
Intermediate Similarity	0.8425	NPC69273
Intermediate Similarity	0.8425	NPC473620
Intermediate Similarity	0.8417	NPC102619
Intermediate Similarity	0.8417	NPC260665
Intermediate Similarity	0.8417	NPC52634
Intermediate Similarity	0.8413	NPC198714
Intermediate Similarity	0.8413	NPC93368
Intermediate Similarity	0.84	NPC471964
Intermediate Similarity	0.84	NPC27363
Intermediate Similarity	0.84	NPC471961
Intermediate Similarity	0.84	NPC202666
Intermediate Similarity	0.84	NPC262199
Intermediate Similarity	0.84	NPC14617
Intermediate Similarity	0.8387	NPC42675
Intermediate Similarity	0.8385	NPC471234
Intermediate Similarity	0.8385	NPC478069
Intermediate Similarity	0.8376	NPC44063
Intermediate Similarity	0.8374	NPC258592
Intermediate Similarity	0.8374	NPC178548
Intermediate Similarity	0.8359	NPC180079
Intermediate Similarity	0.8359	NPC471358
Intermediate Similarity	0.8359	NPC469754
Intermediate Similarity	0.8359	NPC469752
Intermediate Similarity	0.8359	NPC470880
Intermediate Similarity	0.8359	NPC471361
Intermediate Similarity	0.8359	NPC251866
Intermediate Similarity	0.8359	NPC70542
Intermediate Similarity	0.8359	NPC89514
Intermediate Similarity	0.8359	NPC10823
Intermediate Similarity	0.8359	NPC471360
Intermediate Similarity	0.8359	NPC469753
Intermediate Similarity	0.8359	NPC6108
Intermediate Similarity	0.8359	NPC469755
Intermediate Similarity	0.8359	NPC9499
Intermediate Similarity	0.8359	NPC197707
Intermediate Similarity	0.8359	NPC86159
Intermediate Similarity	0.8359	NPC473593
Intermediate Similarity	0.8359	NPC469751
Intermediate Similarity	0.8359	NPC284406
Intermediate Similarity	0.8359	NPC219085
Intermediate Similarity	0.8359	NPC471359
Intermediate Similarity	0.8359	NPC471352
Intermediate Similarity	0.8359	NPC17896
Intermediate Similarity	0.8346	NPC470882
Intermediate Similarity	0.8346	NPC240070
Intermediate Similarity	0.8346	NPC287423
Intermediate Similarity	0.8346	NPC473253
Intermediate Similarity	0.8346	NPC329784
Intermediate Similarity	0.8333	NPC471962
Intermediate Similarity	0.8333	NPC6615
Intermediate Similarity	0.8333	NPC7850
Intermediate Similarity	0.8333	NPC471963
Intermediate Similarity	0.8333	NPC247315
Intermediate Similarity	0.8321	NPC171619
Intermediate Similarity	0.832	NPC40775
Intermediate Similarity	0.832	NPC216866
Intermediate Similarity	0.832	NPC28532
Intermediate Similarity	0.832	NPC235438
Intermediate Similarity	0.832	NPC249848
Intermediate Similarity	0.832	NPC107966
Intermediate Similarity	0.8319	NPC197428
Intermediate Similarity	0.8308	NPC116075
Intermediate Similarity	0.8308	NPC247190
Intermediate Similarity	0.8308	NPC146857
Intermediate Similarity	0.8308	NPC32793
Intermediate Similarity	0.8308	NPC469749
Intermediate Similarity	0.8305	NPC94529
Intermediate Similarity	0.8295	NPC241008
Intermediate Similarity	0.8295	NPC213634
Intermediate Similarity	0.8293	NPC286347
Intermediate Similarity	0.8281	NPC245094
Intermediate Similarity	0.8279	NPC235539
Intermediate Similarity	0.8279	NPC243981
Intermediate Similarity	0.8279	NPC134869
Intermediate Similarity	0.8279	NPC270958
Intermediate Similarity	0.8279	NPC152199
Intermediate Similarity	0.8268	NPC273962
Intermediate Similarity	0.8268	NPC104427
Intermediate Similarity	0.8268	NPC469750
Intermediate Similarity	0.8268	NPC250556
Intermediate Similarity	0.8264	NPC194100
Intermediate Similarity	0.8264	NPC255017
Intermediate Similarity	0.8264	NPC477944
Intermediate Similarity	0.8254	NPC30735
Intermediate Similarity	0.8254	NPC235405
Intermediate Similarity	0.8254	NPC281148
Intermediate Similarity	0.825	NPC272242
Intermediate Similarity	0.8244	NPC329636
Intermediate Similarity	0.824	NPC47567
Intermediate Similarity	0.824	NPC202051
Intermediate Similarity	0.824	NPC258815
Intermediate Similarity	0.824	NPC258789
Intermediate Similarity	0.824	NPC241310
Intermediate Similarity	0.824	NPC169727
Intermediate Similarity	0.824	NPC470921
Intermediate Similarity	0.824	NPC75417
Intermediate Similarity	0.824	NPC194310
Intermediate Similarity	0.824	NPC412
Intermediate Similarity	0.824	NPC131841
Intermediate Similarity	0.8235	NPC2766
Intermediate Similarity	0.8231	NPC478154
Intermediate Similarity	0.8226	NPC6377
Intermediate Similarity	0.8226	NPC214484
Intermediate Similarity	0.8226	NPC114441
Intermediate Similarity	0.8226	NPC473203
Intermediate Similarity	0.8226	NPC309780
Intermediate Similarity	0.8226	NPC39211
Intermediate Similarity	0.8226	NPC472949
Intermediate Similarity	0.8226	NPC475171
Intermediate Similarity	0.8226	NPC180550
Intermediate Similarity	0.8226	NPC157868
Intermediate Similarity	0.8226	NPC208381
Intermediate Similarity	0.8226	NPC35405
Intermediate Similarity	0.8226	NPC469945
Intermediate Similarity	0.8226	NPC11551
Intermediate Similarity	0.8226	NPC473884
Intermediate Similarity	0.8226	NPC469488
Intermediate Similarity	0.8217	NPC125077
Intermediate Similarity	0.8217	NPC309096
Intermediate Similarity	0.8217	NPC140092
Intermediate Similarity	0.8217	NPC188234
Intermediate Similarity	0.8217	NPC476966
Intermediate Similarity	0.8217	NPC232785
Intermediate Similarity	0.8217	NPC276838
Intermediate Similarity	0.8217	NPC54614
Intermediate Similarity	0.8217	NPC231529
Intermediate Similarity	0.8217	NPC329986
Intermediate Similarity	0.8211	NPC224121
Intermediate Similarity	0.8203	NPC471356
Intermediate Similarity	0.8203	NPC2757
Intermediate Similarity	0.8203	NPC152091
Intermediate Similarity	0.8203	NPC292290
Intermediate Similarity	0.8203	NPC179412
Intermediate Similarity	0.8197	NPC243354
Intermediate Similarity	0.8197	NPC116024
Intermediate Similarity	0.8197	NPC474906
Intermediate Similarity	0.8197	NPC18547
Intermediate Similarity	0.8189	NPC473505
Intermediate Similarity	0.8189	NPC470922
Intermediate Similarity	0.8189	NPC130229
Intermediate Similarity	0.8189	NPC470477
Intermediate Similarity	0.8182	NPC71348
Intermediate Similarity	0.8182	NPC130427
Intermediate Similarity	0.8182	NPC194716
Intermediate Similarity	0.8175	NPC275343
Intermediate Similarity	0.8175	NPC162574
Intermediate Similarity	0.8175	NPC131824
Intermediate Similarity	0.8175	NPC156789
Intermediate Similarity	0.8168	NPC478151
Intermediate Similarity	0.8168	NPC475487
Intermediate Similarity	0.8167	NPC470065
Intermediate Similarity	0.8167	NPC5284
Intermediate Similarity	0.8167	NPC163314
Intermediate Similarity	0.8167	NPC42776
Intermediate Similarity	0.8167	NPC235077

Drug Structure

NPD7736 OpenBabel08211712032D 40 45 0 0 1 0 0 0 0 0999 V2000 1.5916 1.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 3.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 -1.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9033 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 1.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4069 0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6196 1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6155 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 -4.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 -3.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7414 -2.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8942 -2.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8942 -4.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -2.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 -0.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 1.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 -3.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7414 -3.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 -2.5611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5054 -2.0720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1998 -1.0937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7250 0.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.5829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1998 -2.0720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0437 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9304 -0.3023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0470 -2.5611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5054 -1.0937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5750 -0.7914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5886 -4.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 -0.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6979 0.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 3.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 1.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9304 -1.2806 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 -4.0470 0.3737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 19 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 30 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 23 1 0 0 0 0 15 26 1 0 0 0 0 16 24 1 0 0 0 0 16 31 1 0 0 0 0 17 25 1 0 0 0 0 17 37 1 0 0 0 0 18 28 1 0 0 0 0 20 30 1 0 0 0 0 21 33 2 0 0 0 0 22 11 1 6 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 31 1 1 0 0 0 24 27 1 0 0 0 0 24 34 1 1 0 0 0 25 35 2 0 0 0 0 26 32 1 6 0 0 0 26 38 1 0 0 0 0 27 30 1 1 0 0 0 28 36 2 0 0 0 0 28 37 1 0 0 0 0 29 19 1 6 0 0 0 29 38 1 0 0 0 0 29 39 1 0 0 0 0 30 3 1 1 0 0 0 31 32 1 6 0 0 0 32 25 1 1 0 0 0 32 39 1 0 0 0 0 34 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000423
DrugBank	DB01410
ChEMBL	CHEMBL2040682
IUPHAR/BPS	7469
PharmaGKB	PA164781399
KEGG Drug	D01703
PubChem CID	6918155
ChEBI	31397
CAS Number	126544-47-6

Drug Properties

Molecular Weight	540.31
ALogP	-0.4348
MLogP	4.21
XLogP	4.295
HDA	7
HBD	1
Rotatable Bonds	11
TPSA	99.13
RO5 Violation	0