NPASS drugs

Drug Information

Drug ID:	NPD6672
Drug Name:	Desoxycorticosterone Pivalate
Molecular Formula:	C26H38O4
Canonical SMILES:	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)COC(=O)C(C)(C)C)C)C
Standard InCHI:	InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1
Standard InCHIKey:	VVOIQBFMTVCINR-WWMZEODYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6672

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	140
0.1-0.2	813
0.2-0.3	3435
0.3-0.4	9353
0.4-0.5	6781
0.5-0.6	4175
0.6-0.7	4223
0.7-0.8	1769
0.8-0.85	177
0.85-0.9	22
0.9-0.95	2
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	0.9412	NPC305039
High Similarity	0.9059	NPC195640
High Similarity	0.8941	NPC323765
High Similarity	0.8941	NPC470223
High Similarity	0.881	NPC100297
High Similarity	0.881	NPC327969
High Similarity	0.881	NPC321289
High Similarity	0.8764	NPC218301
High Similarity	0.875	NPC474570
High Similarity	0.8723	NPC271266
High Similarity	0.8723	NPC308351
High Similarity	0.8659	NPC472300
High Similarity	0.8636	NPC28227
High Similarity	0.8621	NPC264127
High Similarity	0.8605	NPC237712
High Similarity	0.8605	NPC320801
High Similarity	0.8605	NPC100391
High Similarity	0.8588	NPC320514
High Similarity	0.8588	NPC240302
High Similarity	0.8587	NPC58052
High Similarity	0.8587	NPC111684
High Similarity	0.8523	NPC136948
High Similarity	0.8523	NPC96496
High Similarity	0.8506	NPC29447
Intermediate Similarity	0.8488	NPC271784
Intermediate Similarity	0.8471	NPC477372
Intermediate Similarity	0.8471	NPC147066
Intermediate Similarity	0.8454	NPC470267
Intermediate Similarity	0.8452	NPC471475
Intermediate Similarity	0.8444	NPC475965
Intermediate Similarity	0.8444	NPC474842
Intermediate Similarity	0.8444	NPC471896
Intermediate Similarity	0.8427	NPC97884
Intermediate Similarity	0.8427	NPC472220
Intermediate Similarity	0.8391	NPC214043
Intermediate Similarity	0.8391	NPC85774
Intermediate Similarity	0.837	NPC124207
Intermediate Similarity	0.837	NPC294266
Intermediate Similarity	0.8353	NPC474956
Intermediate Similarity	0.8352	NPC154101
Intermediate Similarity	0.8351	NPC235889
Intermediate Similarity	0.8333	NPC310010
Intermediate Similarity	0.8333	NPC469996
Intermediate Similarity	0.8333	NPC262043
Intermediate Similarity	0.8333	NPC177141
Intermediate Similarity	0.8333	NPC326627
Intermediate Similarity	0.8315	NPC167877
Intermediate Similarity	0.8298	NPC23680
Intermediate Similarity	0.8298	NPC216904
Intermediate Similarity	0.8295	NPC469948
Intermediate Similarity	0.8295	NPC133652
Intermediate Similarity	0.8295	NPC474680
Intermediate Similarity	0.8295	NPC189311
Intermediate Similarity	0.8295	NPC2709
Intermediate Similarity	0.8283	NPC470269
Intermediate Similarity	0.828	NPC33473
Intermediate Similarity	0.828	NPC469599
Intermediate Similarity	0.8276	NPC470046
Intermediate Similarity	0.8276	NPC470047
Intermediate Similarity	0.8276	NPC470015
Intermediate Similarity	0.8276	NPC469561
Intermediate Similarity	0.8276	NPC168188
Intermediate Similarity	0.8265	NPC181265
Intermediate Similarity	0.8261	NPC79117
Intermediate Similarity	0.8256	NPC474955
Intermediate Similarity	0.8256	NPC278459
Intermediate Similarity	0.8256	NPC201912
Intermediate Similarity	0.8256	NPC38350
Intermediate Similarity	0.8242	NPC175628
Intermediate Similarity	0.8242	NPC148414
Intermediate Similarity	0.8242	NPC111585
Intermediate Similarity	0.8235	NPC477371
Intermediate Similarity	0.8235	NPC153987
Intermediate Similarity	0.8235	NPC44083
Intermediate Similarity	0.8229	NPC310981
Intermediate Similarity	0.8211	NPC275439
Intermediate Similarity	0.8211	NPC176845
Intermediate Similarity	0.8211	NPC112753
Intermediate Similarity	0.8202	NPC155011
Intermediate Similarity	0.8202	NPC474732
Intermediate Similarity	0.8202	NPC474778
Intermediate Similarity	0.8202	NPC474733
Intermediate Similarity	0.8202	NPC145879
Intermediate Similarity	0.8202	NPC31564
Intermediate Similarity	0.8202	NPC327115
Intermediate Similarity	0.8202	NPC470051
Intermediate Similarity	0.8202	NPC51014
Intermediate Similarity	0.8202	NPC470050
Intermediate Similarity	0.8191	NPC305483
Intermediate Similarity	0.8191	NPC96859
Intermediate Similarity	0.8191	NPC328162
Intermediate Similarity	0.8191	NPC322063
Intermediate Similarity	0.8182	NPC109512
Intermediate Similarity	0.8182	NPC473246
Intermediate Similarity	0.8182	NPC144258
Intermediate Similarity	0.8182	NPC44063
Intermediate Similarity	0.8182	NPC312660
Intermediate Similarity	0.8182	NPC475294
Intermediate Similarity	0.8172	NPC196485
Intermediate Similarity	0.8172	NPC473431
Intermediate Similarity	0.8172	NPC473280
Intermediate Similarity	0.8172	NPC245972
Intermediate Similarity	0.8172	NPC159410
Intermediate Similarity	0.8172	NPC56525
Intermediate Similarity	0.8172	NPC473435
Intermediate Similarity	0.8172	NPC471078
Intermediate Similarity	0.8161	NPC260956
Intermediate Similarity	0.8161	NPC142683
Intermediate Similarity	0.8161	NPC133391
Intermediate Similarity	0.8152	NPC470113
Intermediate Similarity	0.8152	NPC26888
Intermediate Similarity	0.8152	NPC168027
Intermediate Similarity	0.8152	NPC185936
Intermediate Similarity	0.8144	NPC22388
Intermediate Similarity	0.814	NPC170038
Intermediate Similarity	0.814	NPC267517
Intermediate Similarity	0.8132	NPC469546
Intermediate Similarity	0.8132	NPC475921
Intermediate Similarity	0.8132	NPC474889
Intermediate Similarity	0.8132	NPC1015
Intermediate Similarity	0.8132	NPC474245
Intermediate Similarity	0.8132	NPC215029
Intermediate Similarity	0.8132	NPC476733
Intermediate Similarity	0.8132	NPC31985
Intermediate Similarity	0.8132	NPC477943
Intermediate Similarity	0.8132	NPC474704
Intermediate Similarity	0.8118	NPC63020
Intermediate Similarity	0.8118	NPC4827
Intermediate Similarity	0.8111	NPC58063
Intermediate Similarity	0.8111	NPC474684
Intermediate Similarity	0.8111	NPC142361
Intermediate Similarity	0.8111	NPC475740
Intermediate Similarity	0.8111	NPC93778
Intermediate Similarity	0.8105	NPC292133
Intermediate Similarity	0.8105	NPC475894
Intermediate Similarity	0.8105	NPC108078
Intermediate Similarity	0.8105	NPC43747
Intermediate Similarity	0.8105	NPC226986
Intermediate Similarity	0.809	NPC311702
Intermediate Similarity	0.809	NPC94531
Intermediate Similarity	0.809	NPC6185
Intermediate Similarity	0.809	NPC123319
Intermediate Similarity	0.809	NPC241512
Intermediate Similarity	0.8085	NPC476174
Intermediate Similarity	0.8085	NPC470016
Intermediate Similarity	0.8085	NPC171395
Intermediate Similarity	0.8085	NPC317586
Intermediate Similarity	0.8081	NPC475571
Intermediate Similarity	0.8072	NPC166797
Intermediate Similarity	0.8068	NPC83569
Intermediate Similarity	0.8068	NPC477373
Intermediate Similarity	0.8068	NPC69279
Intermediate Similarity	0.8068	NPC105803
Intermediate Similarity	0.8065	NPC107674
Intermediate Similarity	0.8065	NPC170220
Intermediate Similarity	0.8065	NPC141497
Intermediate Similarity	0.8065	NPC474185
Intermediate Similarity	0.8065	NPC470224
Intermediate Similarity	0.8065	NPC233118
Intermediate Similarity	0.8065	NPC263780
Intermediate Similarity	0.8061	NPC36321
Intermediate Similarity	0.8046	NPC327002
Intermediate Similarity	0.8046	NPC471898
Intermediate Similarity	0.8046	NPC475665
Intermediate Similarity	0.8046	NPC474085
Intermediate Similarity	0.8043	NPC273199
Intermediate Similarity	0.8043	NPC129913
Intermediate Similarity	0.8043	NPC477149
Intermediate Similarity	0.8043	NPC477147
Intermediate Similarity	0.8041	NPC99411
Intermediate Similarity	0.8041	NPC124211
Intermediate Similarity	0.8039	NPC43775
Intermediate Similarity	0.8039	NPC214797
Intermediate Similarity	0.8039	NPC118860
Intermediate Similarity	0.8039	NPC231589
Intermediate Similarity	0.8023	NPC192329
Intermediate Similarity	0.8023	NPC118987
Intermediate Similarity	0.8023	NPC327674
Intermediate Similarity	0.8022	NPC472870
Intermediate Similarity	0.8022	NPC472302
Intermediate Similarity	0.8022	NPC80335
Intermediate Similarity	0.8022	NPC474845
Intermediate Similarity	0.8021	NPC252295
Intermediate Similarity	0.8021	NPC471582
Intermediate Similarity	0.8021	NPC271387
Intermediate Similarity	0.8021	NPC98868
Intermediate Similarity	0.8021	NPC153792
Intermediate Similarity	0.802	NPC241927
Intermediate Similarity	0.802	NPC258543
Intermediate Similarity	0.802	NPC2766
Intermediate Similarity	0.8	NPC471042
Intermediate Similarity	0.8	NPC328371
Intermediate Similarity	0.8	NPC122324
Intermediate Similarity	0.8	NPC151725
Intermediate Similarity	0.8	NPC472863
Intermediate Similarity	0.8	NPC165711
Intermediate Similarity	0.8	NPC472941
Intermediate Similarity	0.8	NPC220478
Intermediate Similarity	0.8	NPC29152
Intermediate Similarity	0.8	NPC456

Drug Structure

NPD6672 OpenBabel08211710072D 30 33 0 0 1 0 0 0 0 0999 V2000 2.8880 2.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5863 3.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 1.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 -0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 -2.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 -2.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2239 -1.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 -2.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0811 1.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 -2.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2242 -2.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -1.4626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6901 -0.9745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8451 0.4876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8456 1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 3.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 2.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 -1.4621 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 5.1000 -2.9424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 2.1139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 3.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2832 2.7173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 22 1 0 0 0 0 15 30 1 0 0 0 0 16 25 1 0 0 0 0 17 27 2 0 0 0 0 18 7 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 26 1 6 0 0 0 20 25 1 6 0 0 0 21 22 1 0 0 0 0 21 26 1 6 0 0 0 22 28 2 0 0 0 0 23 24 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 25 4 1 6 0 0 0 26 5 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DAP001106
DrugBank	DB01134
ChEMBL	CHEMBL1200592
IUPHAR/BPS
PharmaGKB	PA449245
KEGG Drug
PubChem CID	11876263
ChEBI	50782
CAS Number	808-48-0

Drug Properties

Molecular Weight	414.28
ALogP	2.1706
MLogP	3.88
XLogP	5.276
HDA	4
HBD	0
Rotatable Bonds	10
TPSA	60.44
RO5 Violation	1