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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5696

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	62544
0.1-0.2	133344
0.2-0.3	15431
0.3-0.4	291
0.4-0.5	102
0.5-0.6	21
0.6-0.7	4
0.7-0.8	3
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	0.7333	NPC154482
Intermediate Similarity	0.7333	NPC233118
Intermediate Similarity	0.7333	NPC611991
Remote Similarity	0.6164	NPC488911
Remote Similarity	0.6143	NPC478926
Remote Similarity	0.6081	NPC482048
Remote Similarity	0.6081	NPC611793
Remote Similarity	0.5714	NPC144258
Remote Similarity	0.5714	NPC611417
Remote Similarity	0.5616	NPC323031
Remote Similarity	0.5493	NPC44063
Remote Similarity	0.5493	NPC235800
Remote Similarity	0.5493	NPC611921
Remote Similarity	0.5455	NPC310010
Remote Similarity	0.5455	NPC326627
Remote Similarity	0.5455	NPC176961
Remote Similarity	0.5455	NPC325154
Remote Similarity	0.5455	NPC209240
Remote Similarity	0.5455	NPC600483
Remote Similarity	0.5441	NPC18509
Remote Similarity	0.5441	NPC131756
Remote Similarity	0.5441	NPC319582
Remote Similarity	0.5441	NPC599892
Remote Similarity	0.5441	NPC607205
Remote Similarity	0.5397	NPC577869
Remote Similarity	0.5238	NPC260040
Remote Similarity	0.5238	NPC605269
Remote Similarity	0.5152	NPC106675

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	0
ChEBI	3897
CAS Number	1950/4/4

Drug Properties

Molecular Weight	402.2
ALogP	-0.6336
MLogP	3.33
XLogP	0.451
HDA	6
HBD	1
Rotatable Bonds	8
TPSA	97.74
RO5 Violation	0