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

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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

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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