NPASS drugs

Drug Information

Drug ID:	NPD5739
Drug Name:	Hydrocortisone Acetate
Molecular Formula:	C23H32O6
Canonical SMILES:	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:	"InChI=1S/C23H32O6/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/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1"
Standard InCHIKey:	ALEXXDVDDISNDU-JZYPGELDSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5739

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	56156
0.1-0.2	134706
0.2-0.3	20390
0.3-0.4	347
0.4-0.5	103
0.5-0.6	21
0.6-0.7	5
0.7-0.8	6
0.8-0.85	4
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	0.8226	NPC478926
Intermediate Similarity	0.8154	NPC488911
Intermediate Similarity	0.803	NPC482048
Intermediate Similarity	0.803	NPC611793
Intermediate Similarity	0.7538	NPC323031
Intermediate Similarity	0.75	NPC18509
Intermediate Similarity	0.75	NPC131756
Intermediate Similarity	0.75	NPC319582
Intermediate Similarity	0.75	NPC599892
Intermediate Similarity	0.75	NPC607205
Remote Similarity	0.6923	NPC44063
Remote Similarity	0.6923	NPC235800
Remote Similarity	0.6923	NPC611921
Remote Similarity	0.6308	NPC327665
Remote Similarity	0.6212	NPC325611
Remote Similarity	0.5968	NPC257176
Remote Similarity	0.5968	NPC607162
Remote Similarity	0.5873	NPC328539
Remote Similarity	0.5714	NPC144258
Remote Similarity	0.5714	NPC611417
Remote Similarity	0.5606	NPC185936
Remote Similarity	0.5606	NPC168027
Remote Similarity	0.5606	NPC611230
Remote Similarity	0.5455	NPC310010
Remote Similarity	0.5455	NPC326627
Remote Similarity	0.5455	NPC600483
Remote Similarity	0.5441	NPC326774
Remote Similarity	0.5385	NPC106675
Remote Similarity	0.5294	NPC154482
Remote Similarity	0.5294	NPC320814
Remote Similarity	0.5294	NPC233118
Remote Similarity	0.5294	NPC611991
Remote Similarity	0.5217	NPC192428
Remote Similarity	0.5217	NPC327128
Remote Similarity	0.5217	NPC298677
Remote Similarity	0.5217	NPC608395

Drug Structure

NPD5739 OpenBabel08211708292D 31 34 0 0 1 0 0 0 0 0999 V2000 2.7816 1.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3825 -0.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 0.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 -3.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6919 -2.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0727 -1.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 -1.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2276 -1.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2281 -3.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 1.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 2.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 -2.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0729 -2.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 -1.9516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8460 -1.4636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5368 -0.4874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 -1.4632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3827 -1.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8457 -0.4879 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 2.2587 3.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9494 -3.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 1.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 0.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 2.2314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 0.9764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 0.1857 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 1 6 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 26 30 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	404.22
ALogP	-0.7425
MLogP	3.33
XLogP	0.864
HDA	6
HBD	2
Rotatable Bonds	9
TPSA	100.9
RO5 Violation	0