NPASS drugs

Drug Information

Drug ID:	NPD6372
Drug Name:	Hydrocortisone Sodium Succinate
Molecular Formula:	C25H34O8.Na
Canonical SMILES:	[O-]C(=O)CCC(=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.[Na+]
Standard InCHI:	"InChI=1S/C25H34O8.Na/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);/q;+1/p-1/t16-,17-,18-,22+,23-,24-,25-;/m0./s1"
Standard InCHIKey:	HHZQLQREDATOBM-CODXZCKSSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6372

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	59444
0.1-0.2	140510
0.2-0.3	11477
0.3-0.4	249
0.4-0.5	36
0.5-0.6	10
0.6-0.7	6
0.7-0.8	1
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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
High Similarity	1.0	NPC488911
Intermediate Similarity	0.8143	NPC482048
Intermediate Similarity	0.8143	NPC611793
Intermediate Similarity	0.7286	NPC478926
Remote Similarity	0.6944	NPC323031
Remote Similarity	0.6618	NPC18509
Remote Similarity	0.6618	NPC131756
Remote Similarity	0.6618	NPC319582
Remote Similarity	0.6618	NPC599892
Remote Similarity	0.6618	NPC607205
Remote Similarity	0.5733	NPC44063
Remote Similarity	0.5733	NPC235800
Remote Similarity	0.5733	NPC611921
Remote Similarity	0.5616	NPC327665
Remote Similarity	0.5541	NPC325611
Remote Similarity	0.5286	NPC257176
Remote Similarity	0.5286	NPC607162
Remote Similarity	0.5211	NPC328539
Remote Similarity	0.507	NPC144258
Remote Similarity	0.507	NPC611417

Drug Structure

NPD6372 OpenBabel08211709092D 36 38 0 0 1 0 0 0 0 0999 V2000 3.0729 -4.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6162 -3.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 -7.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7684 -6.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 -1.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6745 -2.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 -5.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3105 -5.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 -5.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3105 -4.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 -7.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7684 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5344 -2.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 -6.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 -6.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7684 -5.9530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6162 -5.4636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9207 -4.4853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4643 -3.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0177 -2.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4014 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9207 -5.4636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0729 -5.9530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6162 -4.4853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4639 -3.9959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 -7.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 -3.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1912 -2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 -3.4188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1984 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3108 -3.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3313 -1.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1489 -0.8505 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 3.0735 -3.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2408 -3.8092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 23 1 0 0 0 0 10 25 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 33 1 0 0 0 0 14 23 1 0 0 0 0 15 26 2 0 0 0 0 16 4 1 6 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 24 1 1 0 0 0 18 22 1 0 0 0 0 18 27 1 1 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 20 30 1 0 0 0 0 21 31 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 1 0 0 0 23 1 1 1 0 0 0 24 25 1 6 0 0 0 25 19 1 1 0 0 0 25 32 1 0 0 0 0 27 35 1 0 0 0 0 32 36 1 0 0 0 0 M CHG 2 30 -1 34 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	461.22
ALogP	-1.6004
MLogP	3.33
XLogP	-0.247
HDA	8
HBD	2
Rotatable Bonds	12
TPSA	141.03
RO5 Violation	0