NPASS drugs

Drug Information

Drug ID:	NPD7492
Drug Name:	Triamcinolone Hexacetonide
Molecular Formula:	C30H41FO7
Canonical SMILES:	O=C(CC(C)(C)C)OCC(=O)[C@@]12OC(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)(C)C
Standard InCHI:	InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1
Standard InCHIKey:	TZIZWYVVGLXXFV-FLRHRWPCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7492

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	957
0.2-0.3	3145
0.3-0.4	5609
0.4-0.5	9430
0.5-0.6	4792
0.6-0.7	4271
0.7-0.8	2348
0.8-0.85	145
0.85-0.9	8
0.9-0.95	0
0.95-1	1

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	0.9652	NPC313528
High Similarity	0.8772	NPC2766
High Similarity	0.8696	NPC235077
High Similarity	0.8689	NPC473255
High Similarity	0.8632	NPC178981
High Similarity	0.8596	NPC44063
High Similarity	0.8559	NPC471398
High Similarity	0.8548	NPC473265
High Similarity	0.85	NPC297179
Intermediate Similarity	0.848	NPC473888
Intermediate Similarity	0.8475	NPC52634
Intermediate Similarity	0.8475	NPC471173
Intermediate Similarity	0.8475	NPC471627
Intermediate Similarity	0.8468	NPC47113
Intermediate Similarity	0.8468	NPC174367
Intermediate Similarity	0.843	NPC319570
Intermediate Similarity	0.843	NPC161065
Intermediate Similarity	0.8413	NPC470880
Intermediate Similarity	0.84	NPC287423
Intermediate Similarity	0.84	NPC42399
Intermediate Similarity	0.84	NPC473253
Intermediate Similarity	0.84	NPC470882
Intermediate Similarity	0.8376	NPC474567
Intermediate Similarity	0.8361	NPC241192
Intermediate Similarity	0.8333	NPC152199
Intermediate Similarity	0.8333	NPC235539
Intermediate Similarity	0.8333	NPC134869
Intermediate Similarity	0.8333	NPC302471
Intermediate Similarity	0.8333	NPC311534
Intermediate Similarity	0.8333	NPC270958
Intermediate Similarity	0.8319	NPC194100
Intermediate Similarity	0.8295	NPC471234
Intermediate Similarity	0.8293	NPC470921
Intermediate Similarity	0.8281	NPC471855
Intermediate Similarity	0.8279	NPC473203
Intermediate Similarity	0.8279	NPC469488
Intermediate Similarity	0.8254	NPC305496
Intermediate Similarity	0.825	NPC474906
Intermediate Similarity	0.825	NPC243354
Intermediate Similarity	0.825	NPC18547
Intermediate Similarity	0.8246	NPC22388
Intermediate Similarity	0.824	NPC470922
Intermediate Similarity	0.8235	NPC71348
Intermediate Similarity	0.8226	NPC222688
Intermediate Similarity	0.822	NPC163314
Intermediate Similarity	0.822	NPC197428
Intermediate Similarity	0.822	NPC101450
Intermediate Similarity	0.822	NPC5284
Intermediate Similarity	0.8217	NPC88668
Intermediate Similarity	0.8211	NPC109973
Intermediate Similarity	0.8205	NPC258323
Intermediate Similarity	0.8197	NPC204552
Intermediate Similarity	0.8197	NPC118638
Intermediate Similarity	0.8197	NPC188667
Intermediate Similarity	0.819	NPC96377
Intermediate Similarity	0.8189	NPC473620
Intermediate Similarity	0.8182	NPC49492
Intermediate Similarity	0.8182	NPC207217
Intermediate Similarity	0.8182	NPC266728
Intermediate Similarity	0.8174	NPC140723
Intermediate Similarity	0.8167	NPC202889
Intermediate Similarity	0.8167	NPC255017
Intermediate Similarity	0.816	NPC238005
Intermediate Similarity	0.816	NPC141196
Intermediate Similarity	0.816	NPC1980
Intermediate Similarity	0.8151	NPC201992
Intermediate Similarity	0.8151	NPC214797
Intermediate Similarity	0.8151	NPC231589
Intermediate Similarity	0.8151	NPC118860
Intermediate Similarity	0.8145	NPC46570
Intermediate Similarity	0.814	NPC254614
Intermediate Similarity	0.814	NPC100390
Intermediate Similarity	0.8136	NPC474242
Intermediate Similarity	0.813	NPC268958
Intermediate Similarity	0.8125	NPC231529
Intermediate Similarity	0.8125	NPC473593
Intermediate Similarity	0.8125	NPC471407
Intermediate Similarity	0.812	NPC220974
Intermediate Similarity	0.8115	NPC239273
Intermediate Similarity	0.8115	NPC218970
Intermediate Similarity	0.811	NPC146456
Intermediate Similarity	0.811	NPC469757
Intermediate Similarity	0.811	NPC117702
Intermediate Similarity	0.811	NPC298841
Intermediate Similarity	0.811	NPC471357
Intermediate Similarity	0.8103	NPC471293
Intermediate Similarity	0.8103	NPC29705
Intermediate Similarity	0.8103	NPC255309
Intermediate Similarity	0.8099	NPC477580
Intermediate Similarity	0.8099	NPC473798
Intermediate Similarity	0.8099	NPC326542
Intermediate Similarity	0.8095	NPC8369
Intermediate Similarity	0.8095	NPC177820
Intermediate Similarity	0.8095	NPC190846
Intermediate Similarity	0.8095	NPC30188
Intermediate Similarity	0.8095	NPC475194
Intermediate Similarity	0.8095	NPC32868
Intermediate Similarity	0.8095	NPC277191
Intermediate Similarity	0.8095	NPC241456
Intermediate Similarity	0.8083	NPC234042
Intermediate Similarity	0.8083	NPC152117
Intermediate Similarity	0.8083	NPC207251
Intermediate Similarity	0.8083	NPC289312
Intermediate Similarity	0.8083	NPC280782
Intermediate Similarity	0.8083	NPC11252
Intermediate Similarity	0.8083	NPC170487
Intermediate Similarity	0.808	NPC216866
Intermediate Similarity	0.808	NPC107493
Intermediate Similarity	0.807	NPC144956
Intermediate Similarity	0.8067	NPC42776
Intermediate Similarity	0.8065	NPC109607
Intermediate Similarity	0.8065	NPC474585
Intermediate Similarity	0.8065	NPC471406
Intermediate Similarity	0.8065	NPC107338
Intermediate Similarity	0.8065	NPC79579
Intermediate Similarity	0.8065	NPC112038
Intermediate Similarity	0.8062	NPC173347
Intermediate Similarity	0.8051	NPC94529
Intermediate Similarity	0.8049	NPC17772
Intermediate Similarity	0.8047	NPC293623
Intermediate Similarity	0.8047	NPC69273
Intermediate Similarity	0.8047	NPC168899
Intermediate Similarity	0.8034	NPC470309
Intermediate Similarity	0.8034	NPC196528
Intermediate Similarity	0.8033	NPC328374
Intermediate Similarity	0.8033	NPC243981
Intermediate Similarity	0.8033	NPC96312
Intermediate Similarity	0.8033	NPC251236
Intermediate Similarity	0.8033	NPC298278
Intermediate Similarity	0.8033	NPC40632
Intermediate Similarity	0.8031	NPC93368
Intermediate Similarity	0.8031	NPC285091
Intermediate Similarity	0.8031	NPC198714
Intermediate Similarity	0.8017	NPC51978
Intermediate Similarity	0.8017	NPC320118
Intermediate Similarity	0.8017	NPC194273
Intermediate Similarity	0.8017	NPC198539
Intermediate Similarity	0.8017	NPC472926
Intermediate Similarity	0.8017	NPC260665
Intermediate Similarity	0.8017	NPC250109
Intermediate Similarity	0.8017	NPC962
Intermediate Similarity	0.8016	NPC120724
Intermediate Similarity	0.8016	NPC204812
Intermediate Similarity	0.8016	NPC27363
Intermediate Similarity	0.8016	NPC469789
Intermediate Similarity	0.8016	NPC473979
Intermediate Similarity	0.8015	NPC478069
Intermediate Similarity	0.8	NPC477046
Intermediate Similarity	0.8	NPC42675
Intermediate Similarity	0.8	NPC43775
Intermediate Similarity	0.8	NPC102822
Intermediate Similarity	0.8	NPC102316
Intermediate Similarity	0.8	NPC207689
Intermediate Similarity	0.8	NPC471243
Intermediate Similarity	0.7984	NPC70542
Intermediate Similarity	0.7984	NPC10823
Intermediate Similarity	0.7984	NPC197707
Intermediate Similarity	0.7984	NPC475775
Intermediate Similarity	0.7984	NPC61520
Intermediate Similarity	0.7984	NPC469752
Intermediate Similarity	0.7984	NPC469751
Intermediate Similarity	0.7984	NPC264192
Intermediate Similarity	0.7984	NPC471360
Intermediate Similarity	0.7984	NPC470777
Intermediate Similarity	0.7984	NPC471358
Intermediate Similarity	0.7984	NPC471352
Intermediate Similarity	0.7984	NPC469755
Intermediate Similarity	0.7984	NPC471361
Intermediate Similarity	0.7984	NPC180079
Intermediate Similarity	0.7984	NPC471359
Intermediate Similarity	0.7984	NPC284406
Intermediate Similarity	0.7984	NPC251866
Intermediate Similarity	0.7984	NPC86159
Intermediate Similarity	0.7984	NPC476529
Intermediate Similarity	0.7984	NPC472933
Intermediate Similarity	0.7984	NPC469754
Intermediate Similarity	0.7984	NPC19028
Intermediate Similarity	0.7984	NPC219085
Intermediate Similarity	0.7984	NPC469753
Intermediate Similarity	0.7984	NPC9499
Intermediate Similarity	0.7984	NPC6108
Intermediate Similarity	0.7984	NPC9674
Intermediate Similarity	0.7984	NPC89514
Intermediate Similarity	0.7984	NPC17896
Intermediate Similarity	0.7983	NPC258543
Intermediate Similarity	0.7983	NPC241927
Intermediate Similarity	0.7983	NPC304495
Intermediate Similarity	0.7983	NPC470257
Intermediate Similarity	0.7967	NPC474654
Intermediate Similarity	0.7967	NPC471854
Intermediate Similarity	0.7967	NPC97908
Intermediate Similarity	0.7967	NPC27999
Intermediate Similarity	0.7967	NPC470854
Intermediate Similarity	0.7967	NPC477116
Intermediate Similarity	0.7967	NPC122033
Intermediate Similarity	0.7967	NPC287343
Intermediate Similarity	0.7966	NPC144854
Intermediate Similarity	0.7966	NPC3316
Intermediate Similarity	0.7966	NPC59530
Intermediate Similarity	0.7955	NPC171619

Drug Structure

NPD7492 OpenBabel08211712022D 39 43 0 0 1 0 0 0 0 0999 V2000 0.0751 -1.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 -1.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 3.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0401 3.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 -2.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5809 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1727 -1.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 -1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 -4.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 -3.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9917 -3.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2176 -0.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4411 -0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 -0.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5849 -2.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4039 -4.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 -0.9114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3647 0.0021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1892 -1.6159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9052 -0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0283 1.5848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3071 -0.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 -0.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 2.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5904 -2.6340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3702 0.1067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1837 -1.7204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1623 1.0848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5959 -2.5295 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8106 -5.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3986 -2.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7712 -0.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -1.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 -0.3181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 2.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5809 1.7539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -3.3385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 27 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 28 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 16 36 1 0 0 0 0 17 27 1 0 0 0 0 18 32 2 0 0 0 0 19 20 1 0 0 0 0 19 29 1 1 0 0 0 20 28 1 6 0 0 0 21 29 1 6 0 0 0 21 33 1 0 0 0 0 22 34 2 0 0 0 0 23 30 1 1 0 0 0 23 37 1 0 0 0 0 24 35 2 0 0 0 0 24 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 27 29 1 1 0 0 0 28 30 1 1 0 0 0 29 31 1 1 0 0 0 30 22 1 6 0 0 0 30 38 1 0 0 0 0 33 39 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	532.28
ALogP	1.3003
MLogP	3.88
XLogP	3.9
HDA	7
HBD	1
Rotatable Bonds	15
TPSA	99.13
RO5 Violation	0