NPASS drugs

Drug Information

Drug ID:	NPD6868
Drug Name:	Clocortolone Pivalate
Molecular Formula:	C27H36ClFO5
Canonical SMILES:	O=C1C=C[C@]2(C(=C1)[C@@H](F)C[C@@H]1[C@]2(Cl)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@@H]2C(=O)COC(=O)C(C)(C)C)C)C)C
Standard InCHI:	InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1
Standard InCHIKey:	SXYZQZLHAIHKKY-GSTUPEFVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6868

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	165
0.1-0.2	931
0.2-0.3	3469
0.3-0.4	7992
0.4-0.5	8572
0.5-0.6	4933
0.6-0.7	3911
0.7-0.8	905
0.8-0.85	11
0.85-0.9	1
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	0.8559	NPC2766
Intermediate Similarity	0.8378	NPC44063
Intermediate Similarity	0.8073	NPC114274
Intermediate Similarity	0.8056	NPC305483
Intermediate Similarity	0.8056	NPC328162
Intermediate Similarity	0.8056	NPC96859
Intermediate Similarity	0.8053	NPC475294
Intermediate Similarity	0.8049	NPC156797
Intermediate Similarity	0.8036	NPC235889
Intermediate Similarity	0.8019	NPC168027
Intermediate Similarity	0.8019	NPC185936
Intermediate Similarity	0.8017	NPC71348
Intermediate Similarity	0.7982	NPC108078
Intermediate Similarity	0.7966	NPC270958
Intermediate Similarity	0.7965	NPC181265
Intermediate Similarity	0.7963	NPC470016
Intermediate Similarity	0.7963	NPC317586
Intermediate Similarity	0.7953	NPC296617
Intermediate Similarity	0.7928	NPC224720
Intermediate Similarity	0.7928	NPC476240
Intermediate Similarity	0.7928	NPC476223
Intermediate Similarity	0.787	NPC166906
Intermediate Similarity	0.7863	NPC264634
Intermediate Similarity	0.7857	NPC136289
Intermediate Similarity	0.7845	NPC197428
Intermediate Similarity	0.7838	NPC476274
Intermediate Similarity	0.7838	NPC144956
Intermediate Similarity	0.7833	NPC118638
Intermediate Similarity	0.7829	NPC245017
Intermediate Similarity	0.7829	NPC130447
Intermediate Similarity	0.7818	NPC43747
Intermediate Similarity	0.7797	NPC202889
Intermediate Similarity	0.7797	NPC472926
Intermediate Similarity	0.7788	NPC264048
Intermediate Similarity	0.7788	NPC33973
Intermediate Similarity	0.7788	NPC70967
Intermediate Similarity	0.7778	NPC79117
Intermediate Similarity	0.7778	NPC231589
Intermediate Similarity	0.7778	NPC214797
Intermediate Similarity	0.7778	NPC43775
Intermediate Similarity	0.7778	NPC118860
Intermediate Similarity	0.7768	NPC81530
Intermediate Similarity	0.7759	NPC258543
Intermediate Similarity	0.7759	NPC241927
Intermediate Similarity	0.7757	NPC471896
Intermediate Similarity	0.775	NPC471854
Intermediate Similarity	0.7739	NPC472925
Intermediate Similarity	0.7736	NPC328539
Intermediate Similarity	0.7727	NPC471039
Intermediate Similarity	0.7727	NPC192428
Intermediate Similarity	0.7727	NPC473396
Intermediate Similarity	0.7719	NPC135854
Intermediate Similarity	0.7719	NPC255309
Intermediate Similarity	0.7719	NPC470251
Intermediate Similarity	0.7719	NPC216245
Intermediate Similarity	0.7719	NPC137657
Intermediate Similarity	0.7719	NPC29705
Intermediate Similarity	0.7719	NPC2436
Intermediate Similarity	0.7712	NPC147180
Intermediate Similarity	0.7712	NPC475524
Intermediate Similarity	0.7712	NPC100267
Intermediate Similarity	0.7712	NPC170487
Intermediate Similarity	0.7706	NPC196485
Intermediate Similarity	0.7706	NPC245972
Intermediate Similarity	0.7699	NPC308351
Intermediate Similarity	0.7699	NPC271266
Intermediate Similarity	0.7699	NPC119601
Intermediate Similarity	0.7699	NPC308726
Intermediate Similarity	0.7692	NPC239097
Intermediate Similarity	0.7686	NPC257457
Intermediate Similarity	0.7686	NPC311554
Intermediate Similarity	0.7685	NPC218301
Intermediate Similarity	0.7685	NPC272746
Intermediate Similarity	0.7679	NPC88198
Intermediate Similarity	0.7679	NPC472972
Intermediate Similarity	0.7672	NPC469844
Intermediate Similarity	0.7672	NPC295244
Intermediate Similarity	0.7672	NPC94529
Intermediate Similarity	0.7664	NPC475921
Intermediate Similarity	0.7664	NPC474704
Intermediate Similarity	0.7664	NPC86319
Intermediate Similarity	0.7664	NPC275740
Intermediate Similarity	0.7658	NPC292133
Intermediate Similarity	0.7658	NPC18509
Intermediate Similarity	0.7658	NPC253826
Intermediate Similarity	0.7658	NPC473456
Intermediate Similarity	0.7652	NPC96377
Intermediate Similarity	0.7647	NPC472929
Intermediate Similarity	0.7642	NPC142361
Intermediate Similarity	0.7642	NPC474684
Intermediate Similarity	0.7636	NPC469599
Intermediate Similarity	0.7632	NPC179208
Intermediate Similarity	0.7619	NPC287903
Intermediate Similarity	0.7615	NPC107674
Intermediate Similarity	0.7615	NPC170220
Intermediate Similarity	0.7615	NPC294263
Intermediate Similarity	0.7615	NPC141497
Intermediate Similarity	0.7615	NPC470224
Intermediate Similarity	0.7611	NPC477052
Intermediate Similarity	0.7611	NPC477053
Intermediate Similarity	0.7611	NPC302537
Intermediate Similarity	0.7611	NPC124211
Intermediate Similarity	0.7611	NPC163372
Intermediate Similarity	0.7611	NPC477051
Intermediate Similarity	0.7607	NPC41405
Intermediate Similarity	0.7603	NPC472927
Intermediate Similarity	0.7593	NPC111585
Intermediate Similarity	0.7593	NPC148414
Intermediate Similarity	0.7593	NPC175628
Intermediate Similarity	0.7593	NPC474842
Intermediate Similarity	0.7593	NPC475965
Intermediate Similarity	0.7589	NPC108368
Intermediate Similarity	0.7589	NPC477854
Intermediate Similarity	0.7589	NPC57079
Intermediate Similarity	0.7586	NPC220974
Intermediate Similarity	0.7576	NPC473233
Intermediate Similarity	0.757	NPC143767
Intermediate Similarity	0.757	NPC131470
Intermediate Similarity	0.7568	NPC328371
Intermediate Similarity	0.7568	NPC58052
Intermediate Similarity	0.7568	NPC301534
Intermediate Similarity	0.7568	NPC250757
Intermediate Similarity	0.7568	NPC111684
Intermediate Similarity	0.7568	NPC471153
Intermediate Similarity	0.7568	NPC249954
Intermediate Similarity	0.7545	NPC184870
Intermediate Similarity	0.7545	NPC159410
Intermediate Similarity	0.7545	NPC471040
Intermediate Similarity	0.7544	NPC22388
Intermediate Similarity	0.7544	NPC477054
Intermediate Similarity	0.7544	NPC53222
Intermediate Similarity	0.7542	NPC235077
Intermediate Similarity	0.7542	NPC5284
Intermediate Similarity	0.7538	NPC198361
Intermediate Similarity	0.7523	NPC110657
Intermediate Similarity	0.7523	NPC86266
Intermediate Similarity	0.7523	NPC212301
Intermediate Similarity	0.7523	NPC26888
Intermediate Similarity	0.7523	NPC297265
Intermediate Similarity	0.7523	NPC189520
Intermediate Similarity	0.7522	NPC266955
Intermediate Similarity	0.7522	NPC287833
Intermediate Similarity	0.7522	NPC35751
Intermediate Similarity	0.7522	NPC316964
Intermediate Similarity	0.7522	NPC201406
Intermediate Similarity	0.7522	NPC157787
Intermediate Similarity	0.7522	NPC112167
Intermediate Similarity	0.7522	NPC327431
Intermediate Similarity	0.7521	NPC148458
Intermediate Similarity	0.75	NPC1015
Intermediate Similarity	0.75	NPC474245
Intermediate Similarity	0.75	NPC474889
Intermediate Similarity	0.75	NPC470267
Intermediate Similarity	0.75	NPC196528
Intermediate Similarity	0.75	NPC266570
Intermediate Similarity	0.75	NPC231530
Intermediate Similarity	0.75	NPC31985
Intermediate Similarity	0.75	NPC278628
Intermediate Similarity	0.75	NPC23680
Intermediate Similarity	0.75	NPC226986
Intermediate Similarity	0.748	NPC472933
Intermediate Similarity	0.7479	NPC472928
Intermediate Similarity	0.7478	NPC282233
Intermediate Similarity	0.7478	NPC95585
Intermediate Similarity	0.7478	NPC112009
Intermediate Similarity	0.7478	NPC140723
Intermediate Similarity	0.7478	NPC275583
Intermediate Similarity	0.7478	NPC312900
Intermediate Similarity	0.7478	NPC311612
Intermediate Similarity	0.7477	NPC318282
Intermediate Similarity	0.7477	NPC233836
Intermediate Similarity	0.7477	NPC477438
Intermediate Similarity	0.7477	NPC279974
Intermediate Similarity	0.7477	NPC475740
Intermediate Similarity	0.7477	NPC98639
Intermediate Similarity	0.7477	NPC477437
Intermediate Similarity	0.7477	NPC88310
Intermediate Similarity	0.7477	NPC469995
Intermediate Similarity	0.7477	NPC139570
Intermediate Similarity	0.7477	NPC255809
Intermediate Similarity	0.7477	NPC174948
Intermediate Similarity	0.7477	NPC187376
Intermediate Similarity	0.7477	NPC58063
Intermediate Similarity	0.7477	NPC259286
Intermediate Similarity	0.7477	NPC173875
Intermediate Similarity	0.7477	NPC159046
Intermediate Similarity	0.7459	NPC470959
Intermediate Similarity	0.7459	NPC243065
Intermediate Similarity	0.7459	NPC239273
Intermediate Similarity	0.7459	NPC476965
Intermediate Similarity	0.7458	NPC304495
Intermediate Similarity	0.7458	NPC77947
Intermediate Similarity	0.7458	NPC214644
Intermediate Similarity	0.7458	NPC286174
Intermediate Similarity	0.7456	NPC115899
Intermediate Similarity	0.7456	NPC472924
Intermediate Similarity	0.7455	NPC477436
Intermediate Similarity	0.7455	NPC295643
Intermediate Similarity	0.7455	NPC470375
Intermediate Similarity	0.7455	NPC475255

Drug Structure

NPD6868 OpenBabel08211710072D 35 38 0 0 1 0 0 0 0 0999 V2000 -4.1484 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 -3.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 -3.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 -2.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6478 -1.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 -0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4705 0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2944 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 1.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 1.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 -1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 -2.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2944 -0.9507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4705 1.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6478 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8239 0.4757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8239 1.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4717 -2.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4717 -1.4263 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4665 -3.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2397 -3.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6478 -0.9507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8239 0.4756 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 1.6876 -0.9744 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 2.8885 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3244 1.9197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1780 -3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 -1.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2689 -4.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3703 -3.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 -2.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 26 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 10 18 2 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 12 25 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 14 1 1 6 0 0 0 14 22 1 0 0 0 0 15 30 2 0 0 0 0 16 17 1 0 0 0 0 16 25 1 1 0 0 0 17 27 1 6 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 29 1 6 0 0 0 20 22 1 0 0 0 0 20 31 2 0 0 0 0 21 27 1 1 0 0 0 21 32 1 0 0 0 0 22 25 1 1 0 0 0 23 24 1 0 0 0 0 23 33 2 0 0 0 0 23 34 1 0 0 0 0 25 5 1 1 0 0 0 26 27 1 6 0 0 0 27 28 1 6 0 0 0 32 35 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	494.22
ALogP	2.2134
MLogP	3.66
XLogP	3.842
HDA	5
HBD	1
Rotatable Bonds	14
TPSA	80.67
RO5 Violation	0