NPASS drugs

Drug Information

Drug ID:	NPD6373
Drug Name:	Hydrocortisone Hemisuccinate
Molecular Formula:	C25H34O8
Canonical SMILES:	OC(=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
Standard InCHI:	"InChI=1S/C25H34O8/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)/t16-,17-,18-,22+,23-,24-,25-/m0/s1"
Standard InCHIKey:	VWQWXZAWFPZJDA-CGVGKPPMSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6373

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	53959
0.1-0.2	141908
0.2-0.3	15524
0.3-0.4	284
0.4-0.5	45
0.5-0.6	8
0.6-0.7	5
0.7-0.8	2
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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	NPC482048
High Similarity	1.0	NPC611793
Intermediate Similarity	0.8143	NPC488911
Intermediate Similarity	0.7429	NPC478926
Intermediate Similarity	0.7324	NPC323031
Remote Similarity	0.6522	NPC18509
Remote Similarity	0.6522	NPC131756
Remote Similarity	0.6522	NPC319582
Remote Similarity	0.6522	NPC599892
Remote Similarity	0.6522	NPC607205
Remote Similarity	0.5658	NPC44063
Remote Similarity	0.5658	NPC235800
Remote Similarity	0.5658	NPC611921
Remote Similarity	0.5541	NPC327665
Remote Similarity	0.5467	NPC325611
Remote Similarity	0.5211	NPC257176
Remote Similarity	0.5211	NPC607162
Remote Similarity	0.5139	NPC328539

Drug Structure

NPD6373 OpenBabel08211709092D 36 39 0 0 1 0 0 0 0 0999 V2000 -3.3929 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5448 -3.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 -2.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7214 2.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7910 1.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0882 -1.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 -1.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2406 -1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2406 -3.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 -2.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0882 -2.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 -1.9582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8483 -1.4685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5447 -0.4897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4487 1.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 2.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5447 -1.4685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3930 -1.9582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8482 -0.4897 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 -5.9673 -3.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 -0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7276 1.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3791 1.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2456 0.5774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2668 3.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 0.4892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 0.9786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9729 -0.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 0.1868 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 34 1 0 0 0 0 30 35 1 0 0 0 0 32 36 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	462.23
ALogP	-0.9226
MLogP	3.33
XLogP	0.234
HDA	8
HBD	3
Rotatable Bonds	12
TPSA	138.2
RO5 Violation	0