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:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6675

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	153
0.1-0.2	825
0.2-0.3	2952
0.3-0.4	6118
0.4-0.5	9302
0.5-0.6	4125
0.6-0.7	3955
0.7-0.8	2946
0.8-0.85	434
0.85-0.9	74
0.9-0.95	4
0.95-1	2

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9697	NPC44063
High Similarity	0.9505	NPC2766
High Similarity	0.9278	NPC18509
High Similarity	0.9135	NPC43775
High Similarity	0.91	NPC22388
High Similarity	0.9091	NPC144956
High Similarity	0.8922	NPC235889
High Similarity	0.8922	NPC137657
High Similarity	0.8868	NPC71348
High Similarity	0.8846	NPC94529

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

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
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