NPASS drugs

Drug Information

Drug ID:	NPD7100
Drug Name:	Alclometasone Dipropionate
Molecular Formula:	C28H37ClO7
Canonical SMILES:	CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2[C@H](Cl)CC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC
Standard InCHI:	InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1
Standard InCHIKey:	DJHCCTTVDRAMEH-DUUJBDRPSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7100

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	175
0.1-0.2	940
0.2-0.3	3524
0.3-0.4	7251
0.4-0.5	8778
0.5-0.6	4854
0.6-0.7	4270
0.7-0.8	1067
0.8-0.85	29
0.85-0.9	2
0.9-0.95	0
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	0.8991	NPC44063
High Similarity	0.8829	NPC2766
Intermediate Similarity	0.844	NPC144956
Intermediate Similarity	0.8304	NPC235889
Intermediate Similarity	0.8276	NPC71348
Intermediate Similarity	0.8257	NPC18509
Intermediate Similarity	0.8231	NPC473396
Intermediate Similarity	0.823	NPC181265
Intermediate Similarity	0.822	NPC270958
Intermediate Similarity	0.819	NPC43775
Intermediate Similarity	0.8189	NPC296617
Intermediate Similarity	0.8151	NPC471854
Intermediate Similarity	0.8145	NPC156797
Intermediate Similarity	0.8142	NPC137657
Intermediate Similarity	0.8125	NPC22388
Intermediate Similarity	0.812	NPC475524
Intermediate Similarity	0.812	NPC100267
Intermediate Similarity	0.8103	NPC197428
Intermediate Similarity	0.8083	NPC311554
Intermediate Similarity	0.8083	NPC118638
Intermediate Similarity	0.8083	NPC257457
Intermediate Similarity	0.8077	NPC473233
Intermediate Similarity	0.8062	NPC245017
Intermediate Similarity	0.8062	NPC130447
Intermediate Similarity	0.8051	NPC202889
Intermediate Similarity	0.8034	NPC118860
Intermediate Similarity	0.8034	NPC214797
Intermediate Similarity	0.8034	NPC231589
Intermediate Similarity	0.8017	NPC241927
Intermediate Similarity	0.8017	NPC258543
Intermediate Similarity	0.8	NPC475294
Intermediate Similarity	0.7982	NPC29705
Intermediate Similarity	0.7966	NPC170487
Intermediate Similarity	0.7965	NPC308351
Intermediate Similarity	0.7965	NPC271266
Intermediate Similarity	0.7931	NPC94529
Intermediate Similarity	0.7917	NPC148458
Intermediate Similarity	0.7913	NPC196528
Intermediate Similarity	0.7899	NPC194100
Intermediate Similarity	0.7895	NPC311612
Intermediate Similarity	0.7876	NPC476223
Intermediate Similarity	0.7876	NPC476240
Intermediate Similarity	0.7876	NPC224720
Intermediate Similarity	0.7863	NPC214644
Intermediate Similarity	0.7863	NPC304495
Intermediate Similarity	0.7863	NPC41405
Intermediate Similarity	0.7857	NPC114274
Intermediate Similarity	0.7857	NPC477854
Intermediate Similarity	0.7857	NPC287903
Intermediate Similarity	0.7851	NPC239273
Intermediate Similarity	0.7845	NPC220974
Intermediate Similarity	0.7845	NPC185
Intermediate Similarity	0.7838	NPC96859
Intermediate Similarity	0.7838	NPC305483
Intermediate Similarity	0.7838	NPC328162
Intermediate Similarity	0.7815	NPC264634
Intermediate Similarity	0.7815	NPC280782
Intermediate Similarity	0.7815	NPC221144
Intermediate Similarity	0.7815	NPC147180
Intermediate Similarity	0.7807	NPC308726
Intermediate Similarity	0.7807	NPC87351
Intermediate Similarity	0.7807	NPC136289
Intermediate Similarity	0.7807	NPC119601
Intermediate Similarity	0.7807	NPC473928
Intermediate Similarity	0.7798	NPC168027
Intermediate Similarity	0.7798	NPC185936
Intermediate Similarity	0.7797	NPC235077
Intermediate Similarity	0.7788	NPC476274
Intermediate Similarity	0.7769	NPC198361
Intermediate Similarity	0.7768	NPC108078
Intermediate Similarity	0.7759	NPC265127
Intermediate Similarity	0.7759	NPC470267
Intermediate Similarity	0.7759	NPC278628
Intermediate Similarity	0.7759	NPC231530
Intermediate Similarity	0.775	NPC52634
Intermediate Similarity	0.775	NPC250109
Intermediate Similarity	0.775	NPC962
Intermediate Similarity	0.7748	NPC469599
Intermediate Similarity	0.7748	NPC477437
Intermediate Similarity	0.7748	NPC470016
Intermediate Similarity	0.7748	NPC317586
Intermediate Similarity	0.7748	NPC477438
Intermediate Similarity	0.7739	NPC140723
Intermediate Similarity	0.7727	NPC109414
Intermediate Similarity	0.7727	NPC470376
Intermediate Similarity	0.7727	NPC470375
Intermediate Similarity	0.7727	NPC477435
Intermediate Similarity	0.7727	NPC477436
Intermediate Similarity	0.7724	NPC61520
Intermediate Similarity	0.7719	NPC477052
Intermediate Similarity	0.7719	NPC477051
Intermediate Similarity	0.7719	NPC477053
Intermediate Similarity	0.7719	NPC163372
Intermediate Similarity	0.7719	NPC81530
Intermediate Similarity	0.7719	NPC302537
Intermediate Similarity	0.7698	NPC473255
Intermediate Similarity	0.768	NPC222688
Intermediate Similarity	0.768	NPC313528
Intermediate Similarity	0.7679	NPC49371
Intermediate Similarity	0.7679	NPC477853
Intermediate Similarity	0.7667	NPC152117
Intermediate Similarity	0.7667	NPC234042
Intermediate Similarity	0.7661	NPC109973
Intermediate Similarity	0.7658	NPC477439
Intermediate Similarity	0.7658	NPC111015
Intermediate Similarity	0.7658	NPC166906
Intermediate Similarity	0.7652	NPC477054
Intermediate Similarity	0.7647	NPC5284
Intermediate Similarity	0.7642	NPC329736
Intermediate Similarity	0.7638	NPC470973
Intermediate Similarity	0.7636	NPC154101
Intermediate Similarity	0.7632	NPC83709
Intermediate Similarity	0.7632	NPC474720
Intermediate Similarity	0.7632	NPC15390
Intermediate Similarity	0.7632	NPC472972
Intermediate Similarity	0.7627	NPC177064
Intermediate Similarity	0.7627	NPC472825
Intermediate Similarity	0.7627	NPC470269
Intermediate Similarity	0.7627	NPC469844
Intermediate Similarity	0.7623	NPC49492
Intermediate Similarity	0.7623	NPC266728
Intermediate Similarity	0.7623	NPC298278
Intermediate Similarity	0.7619	NPC473979
Intermediate Similarity	0.7615	NPC326627
Intermediate Similarity	0.7615	NPC475921
Intermediate Similarity	0.7615	NPC474704
Intermediate Similarity	0.7615	NPC305039
Intermediate Similarity	0.7615	NPC310010
Intermediate Similarity	0.7611	NPC107243
Intermediate Similarity	0.7611	NPC473456
Intermediate Similarity	0.7611	NPC57416
Intermediate Similarity	0.7611	NPC43747
Intermediate Similarity	0.7607	NPC60681
Intermediate Similarity	0.7607	NPC475571
Intermediate Similarity	0.7607	NPC257353
Intermediate Similarity	0.7603	NPC255017
Intermediate Similarity	0.7603	NPC472926
Intermediate Similarity	0.7589	NPC69548
Intermediate Similarity	0.7589	NPC184848
Intermediate Similarity	0.7586	NPC33973
Intermediate Similarity	0.7586	NPC111323
Intermediate Similarity	0.7586	NPC70967
Intermediate Similarity	0.7586	NPC470839
Intermediate Similarity	0.7586	NPC112009
Intermediate Similarity	0.7586	NPC236390
Intermediate Similarity	0.7586	NPC264048
Intermediate Similarity	0.7586	NPC179208
Intermediate Similarity	0.7586	NPC191892
Intermediate Similarity	0.7583	NPC207689
Intermediate Similarity	0.7581	NPC472933
Intermediate Similarity	0.7578	NPC473265
Intermediate Similarity	0.7578	NPC470882
Intermediate Similarity	0.7578	NPC473253
Intermediate Similarity	0.7568	NPC294263
Intermediate Similarity	0.7568	NPC79117
Intermediate Similarity	0.7565	NPC474327
Intermediate Similarity	0.7563	NPC475941
Intermediate Similarity	0.7563	NPC474901
Intermediate Similarity	0.7561	NPC243065
Intermediate Similarity	0.7561	NPC476965
Intermediate Similarity	0.7561	NPC470959
Intermediate Similarity	0.7545	NPC471896
Intermediate Similarity	0.7544	NPC222011
Intermediate Similarity	0.7544	NPC197386
Intermediate Similarity	0.7544	NPC176845
Intermediate Similarity	0.7544	NPC477813
Intermediate Similarity	0.7542	NPC83744
Intermediate Similarity	0.7542	NPC472925
Intermediate Similarity	0.7541	NPC470953
Intermediate Similarity	0.7541	NPC473798
Intermediate Similarity	0.7523	NPC328539
Intermediate Similarity	0.7522	NPC173272
Intermediate Similarity	0.7522	NPC95565
Intermediate Similarity	0.7522	NPC471039
Intermediate Similarity	0.7522	NPC471153
Intermediate Similarity	0.7522	NPC249954
Intermediate Similarity	0.7522	NPC192428
Intermediate Similarity	0.7521	NPC135854
Intermediate Similarity	0.7521	NPC471293
Intermediate Similarity	0.7521	NPC470251
Intermediate Similarity	0.7521	NPC207251
Intermediate Similarity	0.7521	NPC216245
Intermediate Similarity	0.7521	NPC96268
Intermediate Similarity	0.7521	NPC149124
Intermediate Similarity	0.7521	NPC475970
Intermediate Similarity	0.7521	NPC90769
Intermediate Similarity	0.7521	NPC472228
Intermediate Similarity	0.7521	NPC75531
Intermediate Similarity	0.7521	NPC255309
Intermediate Similarity	0.7521	NPC472227
Intermediate Similarity	0.7521	NPC2436
Intermediate Similarity	0.752	NPC79579
Intermediate Similarity	0.752	NPC474370
Intermediate Similarity	0.75	NPC195290
Intermediate Similarity	0.75	NPC185530
Intermediate Similarity	0.75	NPC6206
Intermediate Similarity	0.75	NPC204450
Intermediate Similarity	0.75	NPC169751
Intermediate Similarity	0.75	NPC245972
Intermediate Similarity	0.75	NPC473424

Drug Structure

NPD7100 OpenBabel08211711362D 37 40 0 0 1 0 0 0 0 0999 V2000 -3.8279 -2.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9864 1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 0.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 0.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 -0.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 -1.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 1.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3075 1.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3075 3.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 3.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 -1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 0.7893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4626 2.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 2.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 1.2771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7728 2.7405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6177 0.3015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2028 -0.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1751 -1.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 -0.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 1.7649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6177 1.2771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4626 1.7649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9279 0.3015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9279 3.2283 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9973 3.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -0.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1307 -1.2558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9722 -2.9127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3779 -1.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -1.3056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3075 0.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 15 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 26 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 27 1 0 0 0 0 14 21 1 0 0 0 0 14 35 1 0 0 0 0 15 28 1 6 0 0 0 16 26 1 0 0 0 0 17 30 2 0 0 0 0 18 24 1 0 0 0 0 18 27 1 1 0 0 0 19 24 1 0 0 0 0 19 29 1 6 0 0 0 20 25 1 0 0 0 0 20 31 1 1 0 0 0 21 28 1 0 0 0 0 21 32 2 0 0 0 0 22 33 2 0 0 0 0 22 35 1 0 0 0 0 23 34 2 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 36 1 0 0 0 0 31 37 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	520.22
ALogP	0.1758
MLogP	3.66
XLogP	2.734
HDA	7
HBD	1
Rotatable Bonds	15
TPSA	106.97
RO5 Violation	0