NPASS drugs

Drug Information

Drug ID:	NPD6675
Drug Name:	Hydrocortisone Valerate
Molecular Formula:	C26H38O6
Canonical SMILES:	CCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)CO
Standard InCHI:	"InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1"
Standard InCHIKey:	FZCHYNWYXKICIO-FZNHGJLXSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6675

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	55331
0.1-0.2	141462
0.2-0.3	14597
0.3-0.4	272
0.4-0.5	57
0.5-0.6	18
0.6-0.7	3
0.7-0.8	0
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
Remote Similarity	0.6087	NPC305039
Remote Similarity	0.6087	NPC612001
Remote Similarity	0.6029	NPC326774
Remote Similarity	0.5735	NPC185936
Remote Similarity	0.5735	NPC168027
Remote Similarity	0.5735	NPC611230
Remote Similarity	0.5522	NPC328539
Remote Similarity	0.5429	NPC320814
Remote Similarity	0.5373	NPC257176
Remote Similarity	0.5373	NPC607162
Remote Similarity	0.5352	NPC192428
Remote Similarity	0.5352	NPC18509
Remote Similarity	0.5352	NPC327128
Remote Similarity	0.5352	NPC131756
Remote Similarity	0.5352	NPC319582
Remote Similarity	0.5352	NPC298677
Remote Similarity	0.5352	NPC599892
Remote Similarity	0.5352	NPC607205
Remote Similarity	0.5352	NPC608395
Remote Similarity	0.5278	NPC327665
Remote Similarity	0.5205	NPC325611

Drug Structure

NPD6675 OpenBabel08211710072D 34 37 0 0 1 0 0 0 0 0999 V2000 -2.8230 3.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 -0.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8471 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0259 2.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 0.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5427 -3.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6953 -2.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0828 -1.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 -1.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 -1.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 -3.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9287 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3898 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0831 -2.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 -1.9555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8477 -1.4666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5419 -0.4884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5421 -1.4661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3895 -1.9550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8474 -0.4889 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 1.1313 2.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9613 -3.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7272 1.6308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9787 -0.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 0.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 2.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 0.9784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 24 1 0 0 0 0 12 26 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 25 1 0 0 0 0 15 21 1 0 0 0 0 15 27 1 0 0 0 0 16 24 1 0 0 0 0 17 28 2 0 0 0 0 18 8 1 1 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 25 1 6 0 0 0 20 23 1 0 0 0 0 20 29 1 6 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 22 32 1 0 0 0 0 23 24 1 6 0 0 0 24 2 1 6 0 0 0 25 26 1 1 0 0 0 26 21 1 6 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 29 34 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	446.27
ALogP	-1.2423
MLogP	3.66
XLogP	2.255
HDA	6
HBD	2
Rotatable Bonds	12
TPSA	100.9
RO5 Violation	0