NPASS drugs

Drug Information

Drug ID:	NPD6319
Drug Name:	Triamcinolone Diacetate
Molecular Formula:	C25H31FO8
Canonical SMILES:	CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@]1(O)C(=O)COC(=O)C)(C)C[C@@H]([C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)O
Standard InCHI:	InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1
Standard InCHIKey:	XGMPVBXKDAHORN-RBWIMXSLSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6319

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	182
0.1-0.2	961
0.2-0.3	3049
0.3-0.4	5367
0.4-0.5	9305
0.5-0.6	5123
0.6-0.7	4236
0.7-0.8	2440
0.8-0.85	213
0.85-0.9	11
0.9-0.95	3
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	0.9182	NPC235077
High Similarity	0.9138	NPC313528
High Similarity	0.9091	NPC2766
High Similarity	0.8983	NPC473255
High Similarity	0.8909	NPC44063
High Similarity	0.8833	NPC473265
High Similarity	0.8772	NPC194100
High Similarity	0.8718	NPC473203
High Similarity	0.8689	NPC470880
High Similarity	0.8678	NPC470882
High Similarity	0.8621	NPC270958
High Similarity	0.8571	NPC470921
High Similarity	0.8525	NPC473253
High Similarity	0.8522	NPC280782
Intermediate Similarity	0.8475	NPC118638
Intermediate Similarity	0.8475	NPC297179
Intermediate Similarity	0.8475	NPC17772
Intermediate Similarity	0.8448	NPC198539
Intermediate Similarity	0.8448	NPC208998
Intermediate Similarity	0.8448	NPC52634
Intermediate Similarity	0.8448	NPC202889
Intermediate Similarity	0.8448	NPC962
Intermediate Similarity	0.8448	NPC7921
Intermediate Similarity	0.8448	NPC250109
Intermediate Similarity	0.8421	NPC470257
Intermediate Similarity	0.8417	NPC46570
Intermediate Similarity	0.8403	NPC469488
Intermediate Similarity	0.8403	NPC470777
Intermediate Similarity	0.8403	NPC319570
Intermediate Similarity	0.839	NPC287343
Intermediate Similarity	0.839	NPC97908
Intermediate Similarity	0.839	NPC122033
Intermediate Similarity	0.839	NPC471854
Intermediate Similarity	0.839	NPC474654
Intermediate Similarity	0.839	NPC239273
Intermediate Similarity	0.839	NPC470854
Intermediate Similarity	0.8387	NPC231529
Intermediate Similarity	0.8378	NPC22388
Intermediate Similarity	0.8376	NPC243354
Intermediate Similarity	0.8364	NPC144956
Intermediate Similarity	0.8362	NPC152117
Intermediate Similarity	0.8362	NPC170487
Intermediate Similarity	0.8362	NPC234042
Intermediate Similarity	0.8362	NPC71348
Intermediate Similarity	0.8362	NPC474516
Intermediate Similarity	0.8348	NPC197428
Intermediate Similarity	0.8347	NPC269642
Intermediate Similarity	0.8347	NPC107493
Intermediate Similarity	0.8347	NPC222688
Intermediate Similarity	0.8333	NPC109973
Intermediate Similarity	0.8333	NPC79579
Intermediate Similarity	0.8333	NPC293850
Intermediate Similarity	0.8333	NPC472004
Intermediate Similarity	0.8333	NPC472825
Intermediate Similarity	0.8319	NPC204552
Intermediate Similarity	0.8319	NPC311554
Intermediate Similarity	0.8319	NPC257457
Intermediate Similarity	0.8319	NPC196528
Intermediate Similarity	0.8319	NPC188667
Intermediate Similarity	0.8305	NPC49492
Intermediate Similarity	0.8305	NPC134869
Intermediate Similarity	0.8305	NPC40632
Intermediate Similarity	0.8305	NPC96312
Intermediate Similarity	0.8305	NPC328374
Intermediate Similarity	0.8305	NPC207217
Intermediate Similarity	0.8305	NPC152199
Intermediate Similarity	0.8305	NPC266728
Intermediate Similarity	0.8305	NPC235539
Intermediate Similarity	0.8305	NPC251236
Intermediate Similarity	0.8304	NPC117185
Intermediate Similarity	0.8291	NPC472926
Intermediate Similarity	0.8291	NPC49451
Intermediate Similarity	0.8291	NPC320118
Intermediate Similarity	0.8279	NPC469789
Intermediate Similarity	0.8276	NPC231589
Intermediate Similarity	0.8276	NPC118860
Intermediate Similarity	0.8276	NPC207689
Intermediate Similarity	0.8276	NPC171888
Intermediate Similarity	0.8276	NPC146945
Intermediate Similarity	0.8276	NPC214797
Intermediate Similarity	0.8276	NPC472003
Intermediate Similarity	0.8261	NPC304495
Intermediate Similarity	0.8254	NPC471855
Intermediate Similarity	0.825	NPC472933
Intermediate Similarity	0.825	NPC5292
Intermediate Similarity	0.825	NPC61520
Intermediate Similarity	0.8246	NPC144854
Intermediate Similarity	0.8246	NPC3316
Intermediate Similarity	0.8246	NPC58370
Intermediate Similarity	0.8246	NPC43285
Intermediate Similarity	0.8235	NPC218970
Intermediate Similarity	0.823	NPC29705
Intermediate Similarity	0.822	NPC268238
Intermediate Similarity	0.822	NPC473798
Intermediate Similarity	0.822	NPC45218
Intermediate Similarity	0.822	NPC178289
Intermediate Similarity	0.822	NPC474906
Intermediate Similarity	0.822	NPC323821
Intermediate Similarity	0.822	NPC143268
Intermediate Similarity	0.822	NPC300051
Intermediate Similarity	0.822	NPC18547
Intermediate Similarity	0.8214	NPC473928
Intermediate Similarity	0.8211	NPC24651
Intermediate Similarity	0.8211	NPC470922
Intermediate Similarity	0.8205	NPC90769
Intermediate Similarity	0.8205	NPC289312
Intermediate Similarity	0.8205	NPC11252
Intermediate Similarity	0.8197	NPC470265
Intermediate Similarity	0.8197	NPC23786
Intermediate Similarity	0.8197	NPC312833
Intermediate Similarity	0.819	NPC5284
Intermediate Similarity	0.819	NPC474567
Intermediate Similarity	0.8189	NPC58029
Intermediate Similarity	0.8182	NPC476961
Intermediate Similarity	0.8182	NPC112038
Intermediate Similarity	0.8182	NPC18509
Intermediate Similarity	0.8174	NPC277017
Intermediate Similarity	0.8174	NPC94529
Intermediate Similarity	0.8174	NPC154608
Intermediate Similarity	0.8174	NPC192813
Intermediate Similarity	0.8167	NPC251310
Intermediate Similarity	0.8167	NPC329736
Intermediate Similarity	0.8167	NPC153440
Intermediate Similarity	0.816	NPC311534
Intermediate Similarity	0.8158	NPC96377
Intermediate Similarity	0.8151	NPC16081
Intermediate Similarity	0.8151	NPC190286
Intermediate Similarity	0.8151	NPC173686
Intermediate Similarity	0.8151	NPC148458
Intermediate Similarity	0.8151	NPC298278
Intermediate Similarity	0.8145	NPC47113
Intermediate Similarity	0.8145	NPC473635
Intermediate Similarity	0.8145	NPC293112
Intermediate Similarity	0.8145	NPC174367
Intermediate Similarity	0.8142	NPC159442
Intermediate Similarity	0.8136	NPC178981
Intermediate Similarity	0.8136	NPC317210
Intermediate Similarity	0.8136	NPC255017
Intermediate Similarity	0.8136	NPC194273
Intermediate Similarity	0.813	NPC473979
Intermediate Similarity	0.813	NPC238005
Intermediate Similarity	0.813	NPC265557
Intermediate Similarity	0.813	NPC11895
Intermediate Similarity	0.813	NPC141196
Intermediate Similarity	0.813	NPC18945
Intermediate Similarity	0.813	NPC1980
Intermediate Similarity	0.813	NPC91693
Intermediate Similarity	0.813	NPC105926
Intermediate Similarity	0.813	NPC120724
Intermediate Similarity	0.8125	NPC471234
Intermediate Similarity	0.812	NPC471243
Intermediate Similarity	0.812	NPC201992
Intermediate Similarity	0.812	NPC474229
Intermediate Similarity	0.812	NPC470281
Intermediate Similarity	0.8115	NPC102822
Intermediate Similarity	0.8115	NPC67569
Intermediate Similarity	0.8115	NPC477046
Intermediate Similarity	0.811	NPC34963
Intermediate Similarity	0.8108	NPC114274
Intermediate Similarity	0.8103	NPC41405
Intermediate Similarity	0.8103	NPC258543
Intermediate Similarity	0.8103	NPC474242
Intermediate Similarity	0.8103	NPC241927
Intermediate Similarity	0.8099	NPC475041
Intermediate Similarity	0.8099	NPC268958
Intermediate Similarity	0.8095	NPC221414
Intermediate Similarity	0.8095	NPC471407
Intermediate Similarity	0.8095	NPC35109
Intermediate Similarity	0.8087	NPC176949
Intermediate Similarity	0.8087	NPC201908
Intermediate Similarity	0.8087	NPC166993
Intermediate Similarity	0.8083	NPC472927
Intermediate Similarity	0.808	NPC287423
Intermediate Similarity	0.808	NPC305496
Intermediate Similarity	0.807	NPC96268
Intermediate Similarity	0.807	NPC471293
Intermediate Similarity	0.807	NPC235889
Intermediate Similarity	0.807	NPC255309
Intermediate Similarity	0.8067	NPC471398
Intermediate Similarity	0.8067	NPC473898
Intermediate Similarity	0.8067	NPC326542
Intermediate Similarity	0.8067	NPC470953
Intermediate Similarity	0.8065	NPC30188
Intermediate Similarity	0.8065	NPC8374
Intermediate Similarity	0.8065	NPC476729
Intermediate Similarity	0.8065	NPC177820
Intermediate Similarity	0.8065	NPC81736
Intermediate Similarity	0.8065	NPC172154
Intermediate Similarity	0.8065	NPC8369
Intermediate Similarity	0.8051	NPC475524
Intermediate Similarity	0.8051	NPC205534
Intermediate Similarity	0.8051	NPC207251
Intermediate Similarity	0.8051	NPC100267
Intermediate Similarity	0.8049	NPC170538
Intermediate Similarity	0.8049	NPC216866
Intermediate Similarity	0.8047	NPC469673
Intermediate Similarity	0.8036	NPC167974
Intermediate Similarity	0.8036	NPC472972
Intermediate Similarity	0.8034	NPC100908
Intermediate Similarity	0.8034	NPC6206

Drug Structure

NPD6319 OpenBabel08211709092D 36 39 0 0 1 0 0 0 0 0999 V2000 2.2571 2.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 -0.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 -0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 -3.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6144 -2.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8401 -1.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 -1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0343 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 -1.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 1.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 2.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9645 -0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 -2.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 -2.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6141 -1.8621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8072 -1.3965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4205 -0.4651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0005 0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 -0.4660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2277 -1.8616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8069 -0.4655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4207 -1.3961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0709 -0.4428 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 3.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -1.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6766 -3.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2266 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 1.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 0.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 2.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 0.4636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3236 0.9266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -0.0822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 22 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 0 0 0 0 11 19 1 0 0 0 0 11 23 1 0 0 0 0 12 20 1 0 0 0 0 12 33 1 0 0 0 0 13 27 2 0 0 0 0 13 33 1 0 0 0 0 14 28 2 0 0 0 0 14 34 1 0 0 0 0 15 22 1 0 0 0 0 16 29 2 0 0 0 0 17 18 1 0 0 0 0 17 24 1 1 0 0 0 18 23 1 6 0 0 0 19 24 1 6 0 0 0 19 30 1 0 0 0 0 20 31 2 0 0 0 0 21 25 1 1 0 0 0 21 34 1 0 0 0 0 22 24 1 1 0 0 0 23 25 1 1 0 0 0 24 26 1 1 0 0 0 25 20 1 6 0 0 0 25 32 1 0 0 0 0 30 35 1 0 0 0 0 32 36 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	478.20
ALogP	-0.6367
MLogP	3.22
XLogP	0.862
HDA	8
HBD	2
Rotatable Bonds	13
TPSA	127.2
RO5 Violation	0