NPASS drugs

Drug Information

Drug ID:	NPD7078
Drug Name:	Amcinonide
Molecular Formula:	C28H35FO7
Canonical SMILES:	CC(=O)OCC(=O)[C@@]12OC3(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)C=C[C@]21C)F)CCCC3
Standard InCHI:	InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1
Standard InCHIKey:	ILKJAFIWWBXGDU-MOGDOJJUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7078

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	187
0.1-0.2	1002
0.2-0.3	3246
0.3-0.4	5740
0.4-0.5	9515
0.5-0.6	4881
0.6-0.7	4212
0.7-0.8	2027
0.8-0.85	75
0.85-0.9	4
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	0.9487	NPC313528
High Similarity	0.8699	NPC473255
High Similarity	0.8621	NPC2766
High Similarity	0.856	NPC473265
High Similarity	0.8547	NPC235077
Intermediate Similarity	0.8492	NPC473888
Intermediate Similarity	0.8487	NPC178981
Intermediate Similarity	0.8448	NPC44063
Intermediate Similarity	0.8425	NPC470880
Intermediate Similarity	0.8417	NPC471398
Intermediate Similarity	0.8413	NPC470882
Intermediate Similarity	0.8413	NPC473253
Intermediate Similarity	0.8361	NPC297179
Intermediate Similarity	0.8333	NPC47113
Intermediate Similarity	0.8333	NPC174367
Intermediate Similarity	0.8333	NPC52634
Intermediate Similarity	0.8333	NPC471627
Intermediate Similarity	0.8333	NPC471173
Intermediate Similarity	0.8308	NPC471234
Intermediate Similarity	0.8306	NPC470921
Intermediate Similarity	0.8293	NPC161065
Intermediate Similarity	0.8293	NPC319570
Intermediate Similarity	0.8268	NPC42399
Intermediate Similarity	0.8268	NPC287423
Intermediate Similarity	0.8235	NPC474567
Intermediate Similarity	0.8231	NPC88668
Intermediate Similarity	0.8226	NPC241192
Intermediate Similarity	0.8203	NPC311534
Intermediate Similarity	0.8197	NPC302471
Intermediate Similarity	0.8197	NPC235539
Intermediate Similarity	0.8197	NPC134869
Intermediate Similarity	0.8197	NPC270958
Intermediate Similarity	0.8197	NPC152199
Intermediate Similarity	0.8182	NPC194100
Intermediate Similarity	0.8154	NPC471855
Intermediate Similarity	0.8145	NPC469488
Intermediate Similarity	0.8145	NPC473203
Intermediate Similarity	0.8125	NPC305496
Intermediate Similarity	0.8115	NPC18547
Intermediate Similarity	0.8115	NPC300051
Intermediate Similarity	0.8115	NPC474906
Intermediate Similarity	0.8115	NPC243354
Intermediate Similarity	0.811	NPC470922
Intermediate Similarity	0.8103	NPC22388
Intermediate Similarity	0.8099	NPC71348
Intermediate Similarity	0.8095	NPC222688
Intermediate Similarity	0.8083	NPC197428
Intermediate Similarity	0.8083	NPC101450
Intermediate Similarity	0.8083	NPC163314
Intermediate Similarity	0.8083	NPC5284
Intermediate Similarity	0.808	NPC109973
Intermediate Similarity	0.8067	NPC258323
Intermediate Similarity	0.8065	NPC118638
Intermediate Similarity	0.8065	NPC204552
Intermediate Similarity	0.8065	NPC188667
Intermediate Similarity	0.8062	NPC473620
Intermediate Similarity	0.8051	NPC96377
Intermediate Similarity	0.8049	NPC49492
Intermediate Similarity	0.8049	NPC266728
Intermediate Similarity	0.8049	NPC207217
Intermediate Similarity	0.8034	NPC140723
Intermediate Similarity	0.8033	NPC202889
Intermediate Similarity	0.8033	NPC255017
Intermediate Similarity	0.8031	NPC141196
Intermediate Similarity	0.8031	NPC238005
Intermediate Similarity	0.8031	NPC1980
Intermediate Similarity	0.8017	NPC214797
Intermediate Similarity	0.8017	NPC118860
Intermediate Similarity	0.8017	NPC231589
Intermediate Similarity	0.8017	NPC201992
Intermediate Similarity	0.8016	NPC46570
Intermediate Similarity	0.8015	NPC254614
Intermediate Similarity	0.8015	NPC100390
Intermediate Similarity	0.8	NPC474242
Intermediate Similarity	0.8	NPC231529
Intermediate Similarity	0.8	NPC473593
Intermediate Similarity	0.8	NPC471407
Intermediate Similarity	0.8	NPC19028
Intermediate Similarity	0.8	NPC268958
Intermediate Similarity	0.8	NPC9674
Intermediate Similarity	0.7984	NPC239273
Intermediate Similarity	0.7984	NPC117702
Intermediate Similarity	0.7984	NPC469757
Intermediate Similarity	0.7984	NPC146456
Intermediate Similarity	0.7984	NPC218970
Intermediate Similarity	0.7984	NPC471357
Intermediate Similarity	0.7984	NPC298841
Intermediate Similarity	0.7983	NPC220974
Intermediate Similarity	0.7969	NPC241456
Intermediate Similarity	0.7969	NPC177820
Intermediate Similarity	0.7969	NPC32868
Intermediate Similarity	0.7969	NPC190846
Intermediate Similarity	0.7969	NPC8369
Intermediate Similarity	0.7969	NPC277191
Intermediate Similarity	0.7969	NPC475194
Intermediate Similarity	0.7969	NPC30188
Intermediate Similarity	0.7967	NPC326542
Intermediate Similarity	0.7967	NPC473798
Intermediate Similarity	0.7967	NPC477580
Intermediate Similarity	0.7966	NPC29705
Intermediate Similarity	0.7966	NPC472227
Intermediate Similarity	0.7966	NPC228669
Intermediate Similarity	0.7966	NPC255309
Intermediate Similarity	0.7966	NPC472228
Intermediate Similarity	0.7966	NPC471293
Intermediate Similarity	0.7966	NPC164835
Intermediate Similarity	0.7955	NPC58029
Intermediate Similarity	0.7953	NPC216866
Intermediate Similarity	0.7953	NPC107493
Intermediate Similarity	0.7951	NPC234042
Intermediate Similarity	0.7951	NPC280782
Intermediate Similarity	0.7951	NPC207251
Intermediate Similarity	0.7951	NPC170487
Intermediate Similarity	0.7951	NPC289312
Intermediate Similarity	0.7951	NPC152117
Intermediate Similarity	0.7951	NPC11252
Intermediate Similarity	0.7941	NPC25887
Intermediate Similarity	0.7939	NPC173347
Intermediate Similarity	0.7937	NPC107338
Intermediate Similarity	0.7937	NPC109607
Intermediate Similarity	0.7937	NPC112038
Intermediate Similarity	0.7937	NPC471406
Intermediate Similarity	0.7937	NPC79579
Intermediate Similarity	0.7937	NPC474585
Intermediate Similarity	0.7934	NPC42776
Intermediate Similarity	0.7934	NPC179642
Intermediate Similarity	0.7934	NPC6206
Intermediate Similarity	0.7931	NPC144956
Intermediate Similarity	0.7923	NPC168899
Intermediate Similarity	0.7923	NPC293623
Intermediate Similarity	0.7923	NPC69273
Intermediate Similarity	0.792	NPC17772
Intermediate Similarity	0.7917	NPC94529
Intermediate Similarity	0.7907	NPC285091
Intermediate Similarity	0.7907	NPC93368
Intermediate Similarity	0.7907	NPC198714
Intermediate Similarity	0.7903	NPC106228
Intermediate Similarity	0.7903	NPC243981
Intermediate Similarity	0.7903	NPC40632
Intermediate Similarity	0.7903	NPC96312
Intermediate Similarity	0.7903	NPC298278
Intermediate Similarity	0.7903	NPC138372
Intermediate Similarity	0.7903	NPC251236
Intermediate Similarity	0.7903	NPC328374
Intermediate Similarity	0.7899	NPC470309
Intermediate Similarity	0.7899	NPC196528
Intermediate Similarity	0.7899	NPC471172
Intermediate Similarity	0.7895	NPC478069
Intermediate Similarity	0.7891	NPC204812
Intermediate Similarity	0.7891	NPC471392
Intermediate Similarity	0.7891	NPC27363
Intermediate Similarity	0.7891	NPC473979
Intermediate Similarity	0.7891	NPC120724
Intermediate Similarity	0.7891	NPC469789
Intermediate Similarity	0.7886	NPC51978
Intermediate Similarity	0.7886	NPC260665
Intermediate Similarity	0.7886	NPC198539
Intermediate Similarity	0.7886	NPC962
Intermediate Similarity	0.7886	NPC320118
Intermediate Similarity	0.7886	NPC312017
Intermediate Similarity	0.7886	NPC194273
Intermediate Similarity	0.7886	NPC472926
Intermediate Similarity	0.7886	NPC477944
Intermediate Similarity	0.7886	NPC9848
Intermediate Similarity	0.7886	NPC250109
Intermediate Similarity	0.7883	NPC470426
Intermediate Similarity	0.7879	NPC34963
Intermediate Similarity	0.7879	NPC102316
Intermediate Similarity	0.7874	NPC42675
Intermediate Similarity	0.7874	NPC477046
Intermediate Similarity	0.7874	NPC102822
Intermediate Similarity	0.7869	NPC471243
Intermediate Similarity	0.7869	NPC207689
Intermediate Similarity	0.7869	NPC43775
Intermediate Similarity	0.7863	NPC89514
Intermediate Similarity	0.7863	NPC219085
Intermediate Similarity	0.7863	NPC70542
Intermediate Similarity	0.7863	NPC197707
Intermediate Similarity	0.7863	NPC469751
Intermediate Similarity	0.7863	NPC17896
Intermediate Similarity	0.7863	NPC264192
Intermediate Similarity	0.7863	NPC6108
Intermediate Similarity	0.7863	NPC469752
Intermediate Similarity	0.7863	NPC86159
Intermediate Similarity	0.7863	NPC9499
Intermediate Similarity	0.7863	NPC251866
Intermediate Similarity	0.7863	NPC471358
Intermediate Similarity	0.7863	NPC471360
Intermediate Similarity	0.7863	NPC469755
Intermediate Similarity	0.7863	NPC180079
Intermediate Similarity	0.7863	NPC284406
Intermediate Similarity	0.7863	NPC471352
Intermediate Similarity	0.7863	NPC471361
Intermediate Similarity	0.7863	NPC471359
Intermediate Similarity	0.7863	NPC469754
Intermediate Similarity	0.7863	NPC10823
Intermediate Similarity	0.7863	NPC35109
Intermediate Similarity	0.7863	NPC469753
Intermediate Similarity	0.7857	NPC475775
Intermediate Similarity	0.7857	NPC472933

Drug Structure

NPD7078 OpenBabel08211711362D 37 42 0 0 1 0 0 0 0 0999 V2000 3.4447 -3.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8579 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 -0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 4.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 3.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7325 2.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8579 0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8866 2.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8866 4.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 2.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3251 -1.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 -2.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 3.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7325 3.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 2.5571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5031 2.0688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1948 1.0920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7223 -0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0407 2.5571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5031 1.0920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9289 0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 2.0688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5741 0.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8855 1.3781 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -1.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5784 4.0223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 0.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6937 -0.6881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 -2.4727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 1.2786 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 4.8866 1.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 26 1 0 0 0 0 10 26 1 0 0 0 0 11 24 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 14 21 1 0 0 0 0 14 25 1 0 0 0 0 15 22 1 0 0 0 0 15 34 1 0 0 0 0 16 30 2 0 0 0 0 16 34 1 0 0 0 0 17 24 1 0 0 0 0 18 31 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 6 0 0 0 20 25 1 1 0 0 0 21 27 1 1 0 0 0 21 32 1 0 0 0 0 22 33 2 0 0 0 0 23 28 1 6 0 0 0 23 35 1 0 0 0 0 24 27 1 6 0 0 0 25 28 1 6 0 0 0 26 35 1 0 0 0 0 26 36 1 0 0 0 0 27 29 1 6 0 0 0 28 22 1 1 0 0 0 28 36 1 0 0 0 0 32 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001044
DrugBank	DB00288
ChEMBL	CHEMBL1200732
IUPHAR/BPS	7060
PharmaGKB	PA164746074
KEGG Drug	D01387
PubChem CID	443958
ChEBI	31199
CAS Number	51022-69-6

Drug Properties

Molecular Weight	502.24
ALogP	-1.5354
MLogP	3.66
XLogP	2.34
HDA	7
HBD	1
Rotatable Bonds	9
TPSA	99.13
RO5 Violation	0