NPASS drugs

Drug Information

Drug ID:	NPD6614
Drug Name:	Clobetasone Butyrate
Molecular Formula:	C26H32ClFO5
Canonical SMILES:	CCCC(=O)O[C@@]1([C@H](C)C[C@H]2[C@]1(C)CC(=O)[C@@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)CCl
Standard InCHI:	InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18+,19-,23+,24+,25-,26+/m1/s1
Standard InCHIKey:	FBRAWBYQGRLCEK-RJFLZJKCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6614

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	187
0.1-0.2	1264
0.2-0.3	4901
0.3-0.4	11206
0.4-0.5	5700
0.5-0.6	5389
0.6-0.7	2107
0.7-0.8	135
0.8-0.85	1
0.85-0.9	0
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
Intermediate Similarity	0.8469	NPC305039
Intermediate Similarity	0.7778	NPC308351
Intermediate Similarity	0.7778	NPC271266
Intermediate Similarity	0.7679	NPC2766
Intermediate Similarity	0.7624	NPC195640
Intermediate Similarity	0.7619	NPC294266
Intermediate Similarity	0.7589	NPC470269
Intermediate Similarity	0.7576	NPC100297
Intermediate Similarity	0.7573	NPC262043
Intermediate Similarity	0.7568	NPC470267
Intermediate Similarity	0.7525	NPC323765
Intermediate Similarity	0.7525	NPC29447
Intermediate Similarity	0.7524	NPC233118
Intermediate Similarity	0.75	NPC44063
Intermediate Similarity	0.7477	NPC235889
Intermediate Similarity	0.7477	NPC322063
Intermediate Similarity	0.7476	NPC28227
Intermediate Similarity	0.7453	NPC472224
Intermediate Similarity	0.7453	NPC472223
Intermediate Similarity	0.7429	NPC218301
Intermediate Similarity	0.7426	NPC320801
Intermediate Similarity	0.7426	NPC144258
Intermediate Similarity	0.7411	NPC181265
Intermediate Similarity	0.7404	NPC473039
Intermediate Similarity	0.7391	NPC118860
Intermediate Similarity	0.7391	NPC231589
Intermediate Similarity	0.7391	NPC214797
Intermediate Similarity	0.7383	NPC171395
Intermediate Similarity	0.7379	NPC136948
Intermediate Similarity	0.7368	NPC241927
Intermediate Similarity	0.7368	NPC258543
Intermediate Similarity	0.7353	NPC470223
Intermediate Similarity	0.7328	NPC264634
Intermediate Similarity	0.7328	NPC100267
Intermediate Similarity	0.7328	NPC475524
Intermediate Similarity	0.7328	NPC147180
Intermediate Similarity	0.7328	NPC170487
Intermediate Similarity	0.7327	NPC469561
Intermediate Similarity	0.7327	NPC271784
Intermediate Similarity	0.7321	NPC164835
Intermediate Similarity	0.7321	NPC228669
Intermediate Similarity	0.7315	NPC111684
Intermediate Similarity	0.7315	NPC58052
Intermediate Similarity	0.729	NPC56525
Intermediate Similarity	0.7282	NPC472863
Intermediate Similarity	0.7264	NPC154101
Intermediate Similarity	0.7264	NPC204341
Intermediate Similarity	0.7248	NPC226986
Intermediate Similarity	0.7248	NPC23680
Intermediate Similarity	0.7248	NPC216904
Intermediate Similarity	0.7248	NPC57416
Intermediate Similarity	0.7248	NPC107243
Intermediate Similarity	0.7241	NPC43775
Intermediate Similarity	0.7238	NPC285982
Intermediate Similarity	0.7238	NPC310010
Intermediate Similarity	0.7238	NPC326627
Intermediate Similarity	0.7228	NPC240302
Intermediate Similarity	0.7228	NPC193347
Intermediate Similarity	0.7228	NPC321289
Intermediate Similarity	0.7228	NPC327969
Intermediate Similarity	0.7228	NPC320514
Intermediate Similarity	0.7222	NPC469599
Intermediate Similarity	0.7217	NPC304495
Intermediate Similarity	0.7196	NPC472225
Intermediate Similarity	0.7196	NPC472226
Intermediate Similarity	0.7193	NPC185
Intermediate Similarity	0.7193	NPC475294
Intermediate Similarity	0.7184	NPC11711
Intermediate Similarity	0.7184	NPC94531
Intermediate Similarity	0.7184	NPC123319
Intermediate Similarity	0.7184	NPC311702
Intermediate Similarity	0.7182	NPC112753
Intermediate Similarity	0.7182	NPC176845
Intermediate Similarity	0.7182	NPC275439
Intermediate Similarity	0.7179	NPC71348
Intermediate Similarity	0.7179	NPC221144
Intermediate Similarity	0.717	NPC475965
Intermediate Similarity	0.717	NPC474842
Intermediate Similarity	0.7168	NPC137657
Intermediate Similarity	0.7157	NPC477852
Intermediate Similarity	0.7156	NPC471775
Intermediate Similarity	0.7143	NPC22388
Intermediate Similarity	0.7143	NPC87351
Intermediate Similarity	0.7143	NPC148458
Intermediate Similarity	0.7143	NPC270958
Intermediate Similarity	0.7129	NPC477372
Intermediate Similarity	0.7129	NPC147066
Intermediate Similarity	0.7129	NPC278459
Intermediate Similarity	0.7115	NPC264127
Intermediate Similarity	0.7105	NPC196528
Intermediate Similarity	0.7091	NPC475894
Intermediate Similarity	0.7091	NPC292133
Intermediate Similarity	0.7087	NPC100391
Intermediate Similarity	0.7087	NPC209882
Intermediate Similarity	0.7083	NPC471854
Intermediate Similarity	0.7083	NPC239273
Intermediate Similarity	0.708	NPC36321
Intermediate Similarity	0.708	NPC311612
Intermediate Similarity	0.708	NPC474207
Intermediate Similarity	0.708	NPC474330
Intermediate Similarity	0.7075	NPC215029
Intermediate Similarity	0.7075	NPC477943
Intermediate Similarity	0.7075	NPC177141
Intermediate Similarity	0.7075	NPC474570
Intermediate Similarity	0.7075	NPC476733
Intermediate Similarity	0.7075	NPC469546
Intermediate Similarity	0.7071	NPC472300
Intermediate Similarity	0.7064	NPC33473
Intermediate Similarity	0.7059	NPC133391
Intermediate Similarity	0.7059	NPC238991
Intermediate Similarity	0.7059	NPC302661
Intermediate Similarity	0.7054	NPC99411
Intermediate Similarity	0.7054	NPC310981
Intermediate Similarity	0.7054	NPC124211
Intermediate Similarity	0.7048	NPC476409
Intermediate Similarity	0.7048	NPC30421
Intermediate Similarity	0.7037	NPC474807
Intermediate Similarity	0.7037	NPC79117
Intermediate Similarity	0.7027	NPC271387
Intermediate Similarity	0.7027	NPC147954
Intermediate Similarity	0.7027	NPC153792
Intermediate Similarity	0.7025	NPC118638
Intermediate Similarity	0.7025	NPC311554
Intermediate Similarity	0.7025	NPC257457
Intermediate Similarity	0.7019	NPC142649
Intermediate Similarity	0.7019	NPC473038
Intermediate Similarity	0.7019	NPC474680
Intermediate Similarity	0.7018	NPC255309
Intermediate Similarity	0.7018	NPC13385
Intermediate Similarity	0.7009	NPC472866
Intermediate Similarity	0.7009	NPC471818
Intermediate Similarity	0.7009	NPC476437
Intermediate Similarity	0.7009	NPC476369
Intermediate Similarity	0.7	NPC125622
Intermediate Similarity	0.7	NPC456
Intermediate Similarity	0.7	NPC472941
Remote Similarity	0.6991	NPC53222
Remote Similarity	0.699	NPC477373
Remote Similarity	0.699	NPC470015
Remote Similarity	0.699	NPC168188
Remote Similarity	0.699	NPC105803
Remote Similarity	0.6984	NPC156797
Remote Similarity	0.6983	NPC472825
Remote Similarity	0.6981	NPC472870
Remote Similarity	0.6981	NPC472220
Remote Similarity	0.6981	NPC97884
Remote Similarity	0.6981	NPC117122
Remote Similarity	0.6975	NPC202889
Remote Similarity	0.6975	NPC472929
Remote Similarity	0.6964	NPC144956
Remote Similarity	0.6964	NPC287833
Remote Similarity	0.6964	NPC474720
Remote Similarity	0.6961	NPC474955
Remote Similarity	0.6961	NPC38350
Remote Similarity	0.6961	NPC201912
Remote Similarity	0.6961	NPC475833
Remote Similarity	0.6957	NPC96377
Remote Similarity	0.6957	NPC475571
Remote Similarity	0.6952	NPC472869
Remote Similarity	0.6944	NPC473986
Remote Similarity	0.6944	NPC150383
Remote Similarity	0.6944	NPC474018
Remote Similarity	0.6937	NPC108078
Remote Similarity	0.6937	NPC43747
Remote Similarity	0.6937	NPC151488
Remote Similarity	0.6931	NPC118987
Remote Similarity	0.6931	NPC471475
Remote Similarity	0.6931	NPC477371
Remote Similarity	0.693	NPC33973
Remote Similarity	0.693	NPC70967
Remote Similarity	0.693	NPC111323
Remote Similarity	0.693	NPC470954
Remote Similarity	0.6923	NPC237712
Remote Similarity	0.6923	NPC164577
Remote Similarity	0.6916	NPC66344
Remote Similarity	0.6916	NPC76879
Remote Similarity	0.6916	NPC54689
Remote Similarity	0.6911	NPC109973
Remote Similarity	0.6909	NPC147232
Remote Similarity	0.6909	NPC241156
Remote Similarity	0.6903	NPC477052
Remote Similarity	0.6903	NPC477051
Remote Similarity	0.6903	NPC476240
Remote Similarity	0.6903	NPC477053
Remote Similarity	0.6903	NPC475867
Remote Similarity	0.6903	NPC474327
Remote Similarity	0.6903	NPC476223
Remote Similarity	0.6903	NPC224720
Remote Similarity	0.6903	NPC270155
Remote Similarity	0.6897	NPC220974
Remote Similarity	0.6893	NPC260956
Remote Similarity	0.6893	NPC258153
Remote Similarity	0.6893	NPC476458
Remote Similarity	0.6887	NPC236618
Remote Similarity	0.6887	NPC167877
Remote Similarity	0.6887	NPC128644
Remote Similarity	0.6887	NPC96496
Remote Similarity	0.6887	NPC93778
Remote Similarity	0.6881	NPC476416
Remote Similarity	0.6881	NPC474185

Drug Structure

NPD6614 OpenBabel08211710072D 33 36 0 0 1 0 0 0 0 0999 V2000 3.6040 -1.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -0.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 -0.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 0.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -1.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 -1.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5419 -3.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7214 -2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -1.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 -1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 -3.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7214 0.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 1.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5568 -0.7664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3623 -2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7214 -1.7138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9010 -1.2401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5419 -0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 -1.7138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9010 -0.2928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5419 -1.2401 0.0000 C 0 0 1 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 1.4081 1.2678 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 -0.2928 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8237 -3.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 0.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 1.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 0.9751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 0.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 15 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 13 24 1 0 0 0 0 14 21 1 0 0 0 0 14 27 1 0 0 0 0 15 26 1 6 0 0 0 16 23 1 0 0 0 0 17 29 2 0 0 0 0 18 19 1 0 0 0 0 18 25 1 6 0 0 0 19 24 1 6 0 0 0 20 25 1 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 22 32 2 0 0 0 0 22 33 1 0 0 0 0 23 25 1 6 0 0 0 24 26 1 6 0 0 0 25 28 1 1 0 0 0 26 21 1 1 0 0 0 26 33 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	478.19
ALogP	0.6472
MLogP	3.55
XLogP	2.938
HDA	5
HBD	0
Rotatable Bonds	12
TPSA	77.51
RO5 Violation	0