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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6672

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	83061
0.1-0.2	117212
0.2-0.3	10704
0.3-0.4	560
0.4-0.5	102
0.5-0.6	72
0.6-0.7	21
0.7-0.8	7
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7308	NPC218423
Intermediate Similarity	0.7308	NPC599817
Intermediate Similarity	0.7308	NPC133072
Intermediate Similarity	0.7308	NPC321874
Intermediate Similarity	0.7308	NPC509815
Intermediate Similarity	0.7308	NPC532471
Intermediate Similarity	0.7308	NPC601662
Remote Similarity	0.6667	NPC122242
Remote Similarity	0.6667	NPC237712
Remote Similarity	0.6667	NPC605366
Remote Similarity	0.6481	NPC551622
Remote Similarity	0.6364	NPC527452
Remote Similarity	0.625	NPC319002
Remote Similarity	0.625	NPC67806
Remote Similarity	0.625	NPC491765
Remote Similarity	0.614	NPC12588
Remote Similarity	0.614	NPC518609
Remote Similarity	0.614	NPC560698
Remote Similarity	0.6102	NPC496900
Remote Similarity	0.6102	NPC571406
Remote Similarity	0.6034	NPC214043
Remote Similarity	0.6034	NPC85774
Remote Similarity	0.6034	NPC282593
Remote Similarity	0.6034	NPC57089
Remote Similarity	0.6034	NPC505908
Remote Similarity	0.6034	NPC546200
Remote Similarity	0.6	NPC249312
Remote Similarity	0.6	NPC566459
Remote Similarity	0.5932	NPC162534
Remote Similarity	0.5932	NPC189406
Remote Similarity	0.5932	NPC35734
Remote Similarity	0.5932	NPC159577
Remote Similarity	0.5932	NPC321246
Remote Similarity	0.5932	NPC62928
Remote Similarity	0.5932	NPC115023
Remote Similarity	0.5932	NPC57059
Remote Similarity	0.5932	NPC602429
Remote Similarity	0.5932	NPC526332
Remote Similarity	0.5932	NPC572740
Remote Similarity	0.5902	NPC573598
Remote Similarity	0.5833	NPC149203
Remote Similarity	0.5833	NPC172864
Remote Similarity	0.5833	NPC304212
Remote Similarity	0.5833	NPC504908
Remote Similarity	0.5738	NPC155481
Remote Similarity	0.5738	NPC122470
Remote Similarity	0.5714	NPC234158
Remote Similarity	0.5714	NPC571213
Remote Similarity	0.5645	NPC573154
Remote Similarity	0.5556	NPC219852
Remote Similarity	0.5556	NPC499755
Remote Similarity	0.5556	NPC551432
Remote Similarity	0.5538	NPC506459
Remote Similarity	0.5538	NPC509319
Remote Similarity	0.5538	NPC510711
Remote Similarity	0.5538	NPC564272
Remote Similarity	0.5538	NPC580203
Remote Similarity	0.5469	NPC211433
Remote Similarity	0.5469	NPC181197
Remote Similarity	0.5469	NPC204237
Remote Similarity	0.5469	NPC204792
Remote Similarity	0.5469	NPC516706
Remote Similarity	0.5469	NPC558860
Remote Similarity	0.541	NPC522433
Remote Similarity	0.5385	NPC311915
Remote Similarity	0.5385	NPC509426
Remote Similarity	0.5385	NPC587557
Remote Similarity	0.5373	NPC541305
Remote Similarity	0.5345	NPC139397
Remote Similarity	0.5345	NPC13033
Remote Similarity	0.5345	NPC329007
Remote Similarity	0.5345	NPC509711
Remote Similarity	0.5345	NPC605268
Remote Similarity	0.5333	NPC577869
Remote Similarity	0.5323	NPC328539
Remote Similarity	0.5303	NPC320514
Remote Similarity	0.5246	NPC227064
Remote Similarity	0.5246	NPC329043
Remote Similarity	0.5246	NPC58841
Remote Similarity	0.5246	NPC161423
Remote Similarity	0.5246	NPC590976
Remote Similarity	0.5246	NPC612051
Remote Similarity	0.5238	NPC323765
Remote Similarity	0.5238	NPC530660
Remote Similarity	0.5217	NPC128074
Remote Similarity	0.5167	NPC2634
Remote Similarity	0.5167	NPC265782
Remote Similarity	0.5167	NPC251929
Remote Similarity	0.5167	NPC602275
Remote Similarity	0.5167	NPC602360
Remote Similarity	0.5156	NPC183865
Remote Similarity	0.5147	NPC517198
Remote Similarity	0.5079	NPC244335
Remote Similarity	0.5079	NPC190052
Remote Similarity	0.5079	NPC134185
Remote Similarity	0.5079	NPC500603
Remote Similarity	0.5077	NPC185936
Remote Similarity	0.5077	NPC168027
Remote Similarity	0.5077	NPC611230
Remote Similarity	0.507	NPC500844

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