NPASS drugs

Drug Information

Drug ID:	NPD5091
Drug Name:	Clobetasone
Molecular Formula:	C22H26ClFO4
Canonical SMILES:	ClCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)CC(=O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
Standard InCHI:	InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19-,20-,21-,22-/m0/s1
Standard InCHIKey:	XXIFVOHLGBURIG-OZCCCYNHSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5091

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	144
0.1-0.2	1093
0.2-0.3	4604
0.3-0.4	11599
0.4-0.5	6054
0.5-0.6	5151
0.6-0.7	2025
0.7-0.8	215
0.8-0.85	5
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	0.8367	NPC233118
Intermediate Similarity	0.8298	NPC144258
Intermediate Similarity	0.8085	NPC193347
Intermediate Similarity	0.8061	NPC326627
Intermediate Similarity	0.8061	NPC310010
Intermediate Similarity	0.7778	NPC185
Intermediate Similarity	0.7736	NPC87351
Intermediate Similarity	0.7732	NPC237712
Intermediate Similarity	0.7714	NPC144956
Intermediate Similarity	0.77	NPC477943
Intermediate Similarity	0.77	NPC262043
Intermediate Similarity	0.7664	NPC311612
Intermediate Similarity	0.7653	NPC29447
Intermediate Similarity	0.7647	NPC474807
Intermediate Similarity	0.7619	NPC147954
Intermediate Similarity	0.7576	NPC327115
Intermediate Similarity	0.7551	NPC472480
Intermediate Similarity	0.7551	NPC58841
Intermediate Similarity	0.7551	NPC161423
Intermediate Similarity	0.7551	NPC227064
Intermediate Similarity	0.7551	NPC321187
Intermediate Similarity	0.7551	NPC329043
Intermediate Similarity	0.7547	NPC474720
Intermediate Similarity	0.7525	NPC76879
Intermediate Similarity	0.7525	NPC305039
Intermediate Similarity	0.7524	NPC18509
Intermediate Similarity	0.75	NPC93778
Intermediate Similarity	0.75	NPC476809
Intermediate Similarity	0.75	NPC136948
Intermediate Similarity	0.75	NPC111323
Intermediate Similarity	0.7477	NPC2766
Intermediate Similarity	0.7475	NPC474218
Intermediate Similarity	0.7451	NPC320026
Intermediate Similarity	0.7451	NPC129913
Intermediate Similarity	0.7449	NPC477852
Intermediate Similarity	0.7429	NPC49371
Intermediate Similarity	0.7423	NPC55869
Intermediate Similarity	0.7411	NPC235077
Intermediate Similarity	0.74	NPC472479
Intermediate Similarity	0.7396	NPC215843
Intermediate Similarity	0.7379	NPC204341
Intermediate Similarity	0.7379	NPC185936
Intermediate Similarity	0.7379	NPC168027
Intermediate Similarity	0.7374	NPC85774
Intermediate Similarity	0.7374	NPC214043
Intermediate Similarity	0.7374	NPC82902
Intermediate Similarity	0.7364	NPC257353
Intermediate Similarity	0.7358	NPC477267
Intermediate Similarity	0.7358	NPC472690
Intermediate Similarity	0.7358	NPC472689
Intermediate Similarity	0.7358	NPC473161
Intermediate Similarity	0.7358	NPC477268
Intermediate Similarity	0.7353	NPC474245
Intermediate Similarity	0.7353	NPC2983
Intermediate Similarity	0.7347	NPC302661
Intermediate Similarity	0.7347	NPC238991
Intermediate Similarity	0.7347	NPC320514
Intermediate Similarity	0.7333	NPC472824
Intermediate Similarity	0.7327	NPC472481
Intermediate Similarity	0.7327	NPC472482
Intermediate Similarity	0.7327	NPC136548
Intermediate Similarity	0.7327	NPC317590
Intermediate Similarity	0.7327	NPC58063
Intermediate Similarity	0.7327	NPC472484
Intermediate Similarity	0.7321	NPC214644
Intermediate Similarity	0.732	NPC472478
Intermediate Similarity	0.732	NPC108955
Intermediate Similarity	0.732	NPC469637
Intermediate Similarity	0.73	NPC123319
Intermediate Similarity	0.73	NPC132629
Intermediate Similarity	0.73	NPC15838
Intermediate Similarity	0.73	NPC469993
Intermediate Similarity	0.73	NPC142649
Intermediate Similarity	0.73	NPC469948
Intermediate Similarity	0.73	NPC241512
Intermediate Similarity	0.73	NPC94531
Intermediate Similarity	0.73	NPC311702
Intermediate Similarity	0.73	NPC11711
Intermediate Similarity	0.73	NPC6185
Intermediate Similarity	0.7297	NPC44063
Intermediate Similarity	0.7282	NPC171441
Intermediate Similarity	0.7273	NPC235889
Intermediate Similarity	0.7273	NPC105803
Intermediate Similarity	0.7273	NPC137657
Intermediate Similarity	0.7264	NPC192428
Intermediate Similarity	0.7255	NPC472483
Intermediate Similarity	0.7245	NPC147066
Intermediate Similarity	0.7245	NPC477372
Intermediate Similarity	0.7245	NPC278459
Intermediate Similarity	0.7245	NPC6434
Intermediate Similarity	0.7238	NPC196485
Intermediate Similarity	0.7238	NPC8993
Intermediate Similarity	0.7238	NPC245972
Intermediate Similarity	0.7238	NPC111015
Intermediate Similarity	0.7228	NPC474778
Intermediate Similarity	0.7228	NPC474732
Intermediate Similarity	0.7228	NPC145879
Intermediate Similarity	0.7228	NPC469994
Intermediate Similarity	0.7228	NPC94666
Intermediate Similarity	0.7228	NPC20688
Intermediate Similarity	0.7228	NPC474733
Intermediate Similarity	0.7228	NPC51014
Intermediate Similarity	0.7228	NPC31564
Intermediate Similarity	0.7222	NPC154072
Intermediate Similarity	0.7212	NPC154101
Intermediate Similarity	0.7212	NPC272746
Intermediate Similarity	0.7212	NPC19114
Intermediate Similarity	0.7212	NPC475806
Intermediate Similarity	0.7207	NPC181265
Intermediate Similarity	0.72	NPC209882
Intermediate Similarity	0.72	NPC473246
Intermediate Similarity	0.7196	NPC107243
Intermediate Similarity	0.7196	NPC57416
Intermediate Similarity	0.7184	NPC1015
Intermediate Similarity	0.7184	NPC472475
Intermediate Similarity	0.7184	NPC472477
Intermediate Similarity	0.7184	NPC31985
Intermediate Similarity	0.7184	NPC119416
Intermediate Similarity	0.7182	NPC249187
Intermediate Similarity	0.7182	NPC247957
Intermediate Similarity	0.7172	NPC469325
Intermediate Similarity	0.7172	NPC133391
Intermediate Similarity	0.7172	NPC103486
Intermediate Similarity	0.717	NPC171395
Intermediate Similarity	0.7168	NPC258543
Intermediate Similarity	0.7168	NPC241927
Intermediate Similarity	0.7158	NPC251435
Intermediate Similarity	0.7157	NPC99909
Intermediate Similarity	0.7157	NPC475740
Intermediate Similarity	0.7157	NPC90652
Intermediate Similarity	0.7157	NPC476409
Intermediate Similarity	0.7143	NPC250575
Intermediate Similarity	0.7143	NPC43285
Intermediate Similarity	0.7143	NPC165873
Intermediate Similarity	0.7143	NPC474736
Intermediate Similarity	0.7143	NPC58370
Intermediate Similarity	0.713	NPC475524
Intermediate Similarity	0.713	NPC100267
Intermediate Similarity	0.7129	NPC473038
Intermediate Similarity	0.7129	NPC132228
Intermediate Similarity	0.7129	NPC8518
Intermediate Similarity	0.7129	NPC33663
Intermediate Similarity	0.7129	NPC474680
Intermediate Similarity	0.7129	NPC263997
Intermediate Similarity	0.7115	NPC472476
Intermediate Similarity	0.7113	NPC476808
Intermediate Similarity	0.7113	NPC471409
Intermediate Similarity	0.7113	NPC275494
Intermediate Similarity	0.7103	NPC472941
Intermediate Similarity	0.7103	NPC473164
Intermediate Similarity	0.7103	NPC456
Intermediate Similarity	0.71	NPC477373
Intermediate Similarity	0.71	NPC168188
Intermediate Similarity	0.71	NPC470015
Intermediate Similarity	0.71	NPC102197
Intermediate Similarity	0.71	NPC53733
Intermediate Similarity	0.71	NPC472492
Intermediate Similarity	0.7091	NPC477915
Intermediate Similarity	0.7087	NPC48107
Intermediate Similarity	0.7087	NPC328539
Intermediate Similarity	0.7087	NPC470417
Intermediate Similarity	0.7087	NPC117122
Intermediate Similarity	0.7087	NPC328313
Intermediate Similarity	0.7087	NPC320665
Intermediate Similarity	0.7071	NPC225515
Intermediate Similarity	0.7071	NPC473217
Intermediate Similarity	0.7071	NPC150506
Intermediate Similarity	0.7071	NPC201912
Intermediate Similarity	0.7071	NPC38350
Intermediate Similarity	0.7064	NPC287833
Intermediate Similarity	0.7059	NPC6247
Intermediate Similarity	0.7059	NPC472869
Intermediate Similarity	0.7059	NPC222613
Intermediate Similarity	0.7059	NPC472488
Intermediate Similarity	0.7059	NPC118648
Intermediate Similarity	0.7059	NPC475022
Intermediate Similarity	0.7048	NPC473998
Intermediate Similarity	0.7043	NPC214797
Intermediate Similarity	0.7043	NPC231589
Intermediate Similarity	0.7043	NPC118860
Intermediate Similarity	0.7041	NPC477371
Intermediate Similarity	0.7041	NPC472490
Intermediate Similarity	0.7041	NPC192329
Intermediate Similarity	0.7037	NPC43747
Intermediate Similarity	0.7037	NPC108078
Intermediate Similarity	0.7037	NPC134083
Intermediate Similarity	0.703	NPC33913
Intermediate Similarity	0.703	NPC221758
Intermediate Similarity	0.703	NPC472265
Intermediate Similarity	0.703	NPC59453
Intermediate Similarity	0.703	NPC164577
Intermediate Similarity	0.7027	NPC239716
Intermediate Similarity	0.7027	NPC474207
Intermediate Similarity	0.7027	NPC191892
Intermediate Similarity	0.7027	NPC117185
Intermediate Similarity	0.7027	NPC474330
Intermediate Similarity	0.7021	NPC54123
Intermediate Similarity	0.7019	NPC309603
Intermediate Similarity	0.7019	NPC186688
Intermediate Similarity	0.7019	NPC32830

Drug Structure

NPD5091 OpenBabel08211706322D 29 32 0 0 1 0 0 0 0 0999 V2000 1.5397 -0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 -0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 0.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 -3.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 -2.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1211 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2814 -1.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2814 -3.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 0.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5190 1.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 -0.7845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4416 -2.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1211 -2.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 -1.7542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9222 -1.2693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6018 -0.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2016 0.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 -1.7542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9222 -0.2997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6018 -1.2693 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 0.3174 2.5459 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2814 -0.2997 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9609 -3.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 0.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 1.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 0.6489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6429 0.3492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 11 23 1 0 0 0 0 12 22 1 1 0 0 0 13 19 1 0 0 0 0 14 25 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 6 0 0 0 16 20 1 1 0 0 0 17 21 1 0 0 0 0 17 26 2 0 0 0 0 18 27 2 0 0 0 0 19 21 1 6 0 0 0 20 22 1 6 0 0 0 21 24 1 6 0 0 0 22 18 1 1 0 0 0 22 28 1 0 0 0 0 28 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB13158
ChEMBL
IUPHAR/BPS	9088
PharmaGKB
KEGG Drug	D07717
PubChem CID
ChEBI
CAS Number	54063-32-0

Drug Properties

Molecular Weight	408.15
ALogP	0.4799
MLogP	3.22
XLogP	1.376
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	71.44
RO5 Violation	0