NPASS drugs

Drug Information

Drug ID:	NPD5696
Drug Name:	Cortisone Acetate
Molecular Formula:	C23H30O6
Canonical SMILES:	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:	InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
Standard InCHIKey:	ITRJWOMZKQRYTA-RFZYENFJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5696

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	141
0.1-0.2	791
0.2-0.3	3349
0.3-0.4	8161
0.4-0.5	7791
0.5-0.6	4151
0.6-0.7	4554
0.7-0.8	1844
0.8-0.85	98
0.85-0.9	9
0.9-0.95	1
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	0.9239	NPC233118
High Similarity	0.8913	NPC326627
High Similarity	0.8913	NPC310010
High Similarity	0.8913	NPC305039
High Similarity	0.8713	NPC44063
High Similarity	0.8571	NPC144258
High Similarity	0.8558	NPC43775
High Similarity	0.8544	NPC2766
High Similarity	0.8526	NPC154101
High Similarity	0.85	NPC22388

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Drug Structure

NPD5696 OpenBabel08211708292D 30 33 0 0 1 0 0 0 0 0999 V2000 2.7766 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 -0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 0.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 -3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -2.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0634 -1.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 -1.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 -3.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 1.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 2.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 -2.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 -2.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6886 -1.9480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8444 -1.4610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5321 -0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 0.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 -1.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3766 -1.9475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8441 -0.4870 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 2.2545 3.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9385 -3.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 0.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 1.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 0.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.2273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 0.1854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 21 1 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 12 29 1 0 0 0 0 13 24 2 0 0 0 0 13 29 1 0 0 0 0 14 21 1 0 0 0 0 15 25 2 0 0 0 0 16 5 1 1 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 6 0 0 0 18 20 1 0 0 0 0 18 26 2 0 0 0 0 19 27 2 0 0 0 0 20 21 1 6 0 0 0 21 2 1 6 0 0 0 22 23 1 1 0 0 0 23 19 1 6 0 0 0 23 28 1 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB01380
ChEMBL	CHEMBL1650
IUPHAR/BPS
PharmaGKB	PA449130
KEGG Drug	D00973
PubChem CID
ChEBI	3897
CAS Number	50-04-4

Drug Properties

Molecular Weight	402.20
ALogP	-0.6336
MLogP	3.33
XLogP	0.451
HDA	6
HBD	1
Rotatable Bonds	8
TPSA	97.74
RO5 Violation	0