NPASS drugs

Drug Information

Drug ID:	NPD5983
Drug Name:	Etiprednol Dicloacetate
Molecular Formula:	C24H30Cl2O6
Canonical SMILES:	CCOC(=O)[C@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)OC(=O)C(Cl)Cl
Standard InCHI:	InChI=1S/C24H30Cl2O6/c1-4-31-21(30)24(32-20(29)19(25)26)10-8-16-15-6-5-13-11-14(27)7-9-22(13,2)18(15)17(28)12-23(16,24)3/h7,9,11,15-19,28H,4-6,8,10,12H2,1-3H3/t15-,16-,17-,18+,22-,23-,24-/m0/s1
Standard InCHIKey:	QAIOVDNCIZSSSF-RFAJLIJZSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5983

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	180
0.1-0.2	993
0.2-0.3	3280
0.3-0.4	6319
0.4-0.5	9488
0.5-0.6	4965
0.6-0.7	4469
0.7-0.8	1170
0.8-0.85	24
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8661	NPC44063
High Similarity	0.8509	NPC2766
Intermediate Similarity	0.839	NPC270958
Intermediate Similarity	0.8376	NPC194100
Intermediate Similarity	0.8291	NPC71348
Intermediate Similarity	0.8276	NPC197428
Intermediate Similarity	0.825	NPC118638
Intermediate Similarity	0.822	NPC202889
Intermediate Similarity	0.8205	NPC214797
Intermediate Similarity	0.8205	NPC231589

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Drug Structure

NPD5983 OpenBabel08211708292D 33 36 0 0 1 0 0 0 0 0999 V2000 -1.2504 3.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -0.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8466 0.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5243 2.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -3.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 -2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0796 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 -1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 -3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 -2.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0799 -2.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 -1.9542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8471 -1.4656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5403 -0.4881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5405 -1.4652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5007 0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 -1.9537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8468 -0.4886 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 -2.2979 1.7947 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 0.5372 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9575 -3.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9775 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 1.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 1.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 0.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 0.9777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 3 23 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 22 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 22 1 0 0 0 0 14 27 2 0 0 0 0 15 6 1 1 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 23 1 6 0 0 0 17 18 1 0 0 0 0 17 28 1 6 0 0 0 18 22 1 6 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 29 2 0 0 0 0 20 32 1 0 0 0 0 21 30 2 0 0 0 0 21 31 1 0 0 0 0 22 2 1 6 0 0 0 23 24 1 1 0 0 0 24 21 1 6 0 0 0 24 32 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012163
DrugBank	DB05442
ChEMBL	CHEMBL2107614
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	135783
CAS Number	199331-40-3

Drug Properties

Molecular Weight	484.14
ALogP	1.904
MLogP	3.22
XLogP	3.499
HDA	6
HBD	1
Rotatable Bonds	12
TPSA	89.9
RO5 Violation	0