NPASS drugs

Drug Information

Drug ID:	NPD6335
Drug Name:	Clobetasol Propionate
Molecular Formula:	C25H32ClFO5
Canonical SMILES:	CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)CCl
Standard InCHI:	InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
Standard InCHIKey:	CBGUOGMQLZIXBE-XGQKBEPLSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6335

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	172
0.1-0.2	941
0.2-0.3	3554
0.3-0.4	7703
0.4-0.5	8400
0.5-0.6	4883
0.6-0.7	4199
0.7-0.8	1007
0.8-0.85	29
0.85-0.9	1
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	NPC2766
High Similarity	0.8899	NPC44063
Intermediate Similarity	0.8378	NPC235889
Intermediate Similarity	0.8349	NPC144956
Intermediate Similarity	0.8348	NPC71348
Intermediate Similarity	0.8304	NPC181265
Intermediate Similarity	0.8291	NPC270958
Intermediate Similarity	0.8174	NPC197428
Intermediate Similarity	0.8165	NPC18509
Intermediate Similarity	0.8151	NPC118638
Intermediate Similarity	0.812	NPC202889
Intermediate Similarity	0.8103	NPC43775
Intermediate Similarity	0.8103	NPC214797
Intermediate Similarity	0.8103	NPC118860
Intermediate Similarity	0.8103	NPC231589
Intermediate Similarity	0.8087	NPC258543
Intermediate Similarity	0.8087	NPC241927
Intermediate Similarity	0.807	NPC475294
Intermediate Similarity	0.8067	NPC471854
Intermediate Similarity	0.8053	NPC137657
Intermediate Similarity	0.8053	NPC29705
Intermediate Similarity	0.8036	NPC22388
Intermediate Similarity	0.8036	NPC308351
Intermediate Similarity	0.8036	NPC271266
Intermediate Similarity	0.8034	NPC475524
Intermediate Similarity	0.8034	NPC100267
Intermediate Similarity	0.8034	NPC170487
Intermediate Similarity	0.8017	NPC235077
Intermediate Similarity	0.8	NPC94529
Intermediate Similarity	0.8	NPC311554
Intermediate Similarity	0.8	NPC257457
Intermediate Similarity	0.7946	NPC224720
Intermediate Similarity	0.7946	NPC476240
Intermediate Similarity	0.7946	NPC476223
Intermediate Similarity	0.7928	NPC114274
Intermediate Similarity	0.7928	NPC477854
Intermediate Similarity	0.7909	NPC328162
Intermediate Similarity	0.7909	NPC305483
Intermediate Similarity	0.7909	NPC96859
Intermediate Similarity	0.7886	NPC313528
Intermediate Similarity	0.7881	NPC147180
Intermediate Similarity	0.7881	NPC264634
Intermediate Similarity	0.7876	NPC136289
Intermediate Similarity	0.7876	NPC308726
Intermediate Similarity	0.7876	NPC119601
Intermediate Similarity	0.787	NPC185936
Intermediate Similarity	0.787	NPC168027
Intermediate Similarity	0.7857	NPC476274
Intermediate Similarity	0.7838	NPC108078
Intermediate Similarity	0.7833	NPC148458
Intermediate Similarity	0.7826	NPC196528
Intermediate Similarity	0.7826	NPC278628
Intermediate Similarity	0.7826	NPC231530
Intermediate Similarity	0.7826	NPC470267
Intermediate Similarity	0.7818	NPC469599
Intermediate Similarity	0.7818	NPC317586
Intermediate Similarity	0.7818	NPC470016
Intermediate Similarity	0.7815	NPC194100
Intermediate Similarity	0.7815	NPC250109
Intermediate Similarity	0.7815	NPC962
Intermediate Similarity	0.7807	NPC140723
Intermediate Similarity	0.7807	NPC311612
Intermediate Similarity	0.7798	NPC470376
Intermediate Similarity	0.7798	NPC109414
Intermediate Similarity	0.7798	NPC470375
Intermediate Similarity	0.7788	NPC81530
Intermediate Similarity	0.7788	NPC163372
Intermediate Similarity	0.7788	NPC302537
Intermediate Similarity	0.7778	NPC214644
Intermediate Similarity	0.7778	NPC304495
Intermediate Similarity	0.7778	NPC41405
Intermediate Similarity	0.7769	NPC239273
Intermediate Similarity	0.7759	NPC220974
Intermediate Similarity	0.7759	NPC185
Intermediate Similarity	0.7748	NPC477853
Intermediate Similarity	0.7744	NPC473396
Intermediate Similarity	0.7731	NPC221144
Intermediate Similarity	0.7731	NPC280782
Intermediate Similarity	0.7727	NPC166906
Intermediate Similarity	0.7727	NPC111015
Intermediate Similarity	0.7724	NPC109973
Intermediate Similarity	0.7719	NPC87351
Intermediate Similarity	0.7719	NPC473928
Intermediate Similarity	0.7706	NPC154101
Intermediate Similarity	0.7699	NPC15390
Intermediate Similarity	0.7699	NPC472972
Intermediate Similarity	0.7692	NPC296617
Intermediate Similarity	0.7692	NPC470269
Intermediate Similarity	0.7692	NPC469844
Intermediate Similarity	0.7686	NPC266728
Intermediate Similarity	0.7686	NPC49492
Intermediate Similarity	0.7685	NPC305039
Intermediate Similarity	0.7679	NPC107243
Intermediate Similarity	0.7679	NPC473456
Intermediate Similarity	0.7679	NPC57416
Intermediate Similarity	0.7679	NPC43747
Intermediate Similarity	0.7672	NPC265127
Intermediate Similarity	0.7672	NPC475571
Intermediate Similarity	0.7667	NPC472926
Intermediate Similarity	0.7667	NPC52634
Intermediate Similarity	0.7658	NPC477438
Intermediate Similarity	0.7658	NPC69548
Intermediate Similarity	0.7658	NPC184848
Intermediate Similarity	0.7658	NPC477437
Intermediate Similarity	0.7652	NPC179208
Intermediate Similarity	0.7652	NPC33973
Intermediate Similarity	0.7652	NPC470839
Intermediate Similarity	0.7652	NPC70967
Intermediate Similarity	0.7652	NPC264048
Intermediate Similarity	0.7652	NPC236390
Intermediate Similarity	0.7642	NPC61520
Intermediate Similarity	0.7638	NPC156797
Intermediate Similarity	0.7636	NPC79117
Intermediate Similarity	0.7636	NPC477436
Intermediate Similarity	0.7636	NPC477435
Intermediate Similarity	0.7632	NPC474327
Intermediate Similarity	0.7632	NPC477052
Intermediate Similarity	0.7632	NPC477051
Intermediate Similarity	0.7632	NPC477053
Intermediate Similarity	0.7627	NPC474901
Intermediate Similarity	0.7627	NPC475941
Intermediate Similarity	0.7619	NPC473255
Intermediate Similarity	0.7615	NPC471896
Intermediate Similarity	0.7611	NPC222011
Intermediate Similarity	0.7611	NPC197386
Intermediate Similarity	0.7611	NPC176845
Intermediate Similarity	0.7611	NPC477813
Intermediate Similarity	0.7607	NPC472925
Intermediate Similarity	0.76	NPC222688
Intermediate Similarity	0.7594	NPC473233
Intermediate Similarity	0.7593	NPC328539
Intermediate Similarity	0.7589	NPC95565
Intermediate Similarity	0.7589	NPC49371
Intermediate Similarity	0.7589	NPC192428
Intermediate Similarity	0.7589	NPC471039
Intermediate Similarity	0.7589	NPC173272
Intermediate Similarity	0.7589	NPC249954
Intermediate Similarity	0.7586	NPC216245
Intermediate Similarity	0.7586	NPC470251
Intermediate Similarity	0.7586	NPC96268
Intermediate Similarity	0.7586	NPC135854
Intermediate Similarity	0.7586	NPC255309
Intermediate Similarity	0.7586	NPC472227
Intermediate Similarity	0.7586	NPC472228
Intermediate Similarity	0.7586	NPC2436
Intermediate Similarity	0.7583	NPC152117
Intermediate Similarity	0.7583	NPC475970
Intermediate Similarity	0.7583	NPC234042
Intermediate Similarity	0.7576	NPC130447
Intermediate Similarity	0.7576	NPC245017
Intermediate Similarity	0.7568	NPC245972
Intermediate Similarity	0.7568	NPC477439
Intermediate Similarity	0.7568	NPC196485
Intermediate Similarity	0.7565	NPC477054
Intermediate Similarity	0.7565	NPC195290
Intermediate Similarity	0.7565	NPC477915
Intermediate Similarity	0.7565	NPC204450
Intermediate Similarity	0.7565	NPC473424
Intermediate Similarity	0.7563	NPC239097
Intermediate Similarity	0.7563	NPC5284
Intermediate Similarity	0.7563	NPC6206
Intermediate Similarity	0.7561	NPC329736
Intermediate Similarity	0.7559	NPC470973
Intermediate Similarity	0.7545	NPC272746
Intermediate Similarity	0.7545	NPC218301
Intermediate Similarity	0.7545	NPC23434
Intermediate Similarity	0.7544	NPC83709
Intermediate Similarity	0.7544	NPC218383
Intermediate Similarity	0.7544	NPC88198
Intermediate Similarity	0.7544	NPC154072
Intermediate Similarity	0.7544	NPC474720
Intermediate Similarity	0.7544	NPC316964
Intermediate Similarity	0.7544	NPC112167
Intermediate Similarity	0.7542	NPC472825
Intermediate Similarity	0.7542	NPC177064
Intermediate Similarity	0.7542	NPC295244
Intermediate Similarity	0.7542	NPC211224
Intermediate Similarity	0.7541	NPC190286
Intermediate Similarity	0.7541	NPC298278
Intermediate Similarity	0.754	NPC473979
Intermediate Similarity	0.7523	NPC275740
Intermediate Similarity	0.7523	NPC310010
Intermediate Similarity	0.7523	NPC475921
Intermediate Similarity	0.7523	NPC477943
Intermediate Similarity	0.7523	NPC474245
Intermediate Similarity	0.7523	NPC474704
Intermediate Similarity	0.7523	NPC326627
Intermediate Similarity	0.7523	NPC76879
Intermediate Similarity	0.7523	NPC86319
Intermediate Similarity	0.7522	NPC292133
Intermediate Similarity	0.7522	NPC470834
Intermediate Similarity	0.7522	NPC18319
Intermediate Similarity	0.7522	NPC190554
Intermediate Similarity	0.7522	NPC253826
Intermediate Similarity	0.7522	NPC226986
Intermediate Similarity	0.7522	NPC23680
Intermediate Similarity	0.7522	NPC69385
Intermediate Similarity	0.7521	NPC260268
Intermediate Similarity	0.7521	NPC296945
Intermediate Similarity	0.7521	NPC476027

Drug Structure

NPD6335 OpenBabel08211709092D 33 36 0 0 1 0 0 0 0 0999 V2000 -1.7522 2.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 -0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 0.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 2.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 -3.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 -2.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8062 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0055 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 -1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 -3.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 -0.4627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2053 -2.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8064 -2.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 -1.8490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8015 -1.3867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4035 -0.4618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 2.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 -1.8486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8013 -0.4623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4038 -1.3863 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 -1.5658 0.5908 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0520 -0.4341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6368 -3.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6863 1.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 2.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 0.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 0.9251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 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 21 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 19 1 0 0 0 0 12 23 1 0 0 0 0 13 20 1 0 0 0 0 13 26 1 0 0 0 0 14 25 1 6 0 0 0 15 22 1 0 0 0 0 16 28 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 29 1 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 21 32 1 0 0 0 0 22 24 1 1 0 0 0 23 25 1 1 0 0 0 24 27 1 1 0 0 0 25 20 1 6 0 0 0 25 32 1 0 0 0 0 29 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001183
DrugBank	DB01013
ChEMBL	CHEMBL1159650
IUPHAR/BPS	7062
PharmaGKB	PA164744375
KEGG Drug	D01272
PubChem CID
ChEBI	31414
CAS Number	25122-46-7

Drug Properties

Molecular Weight	466.19
ALogP	0.7159
MLogP	3.44
XLogP	2.976
HDA	5
HBD	1
Rotatable Bonds	12
TPSA	80.67
RO5 Violation	0