NPASS drugs

Drug Information

Drug ID:	NPD6009
Drug Name:	Loteprednol Etabonate
Molecular Formula:	C24H31ClO7
Canonical SMILES:	ClCOC(=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)OCC
Standard InCHI:	InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1
Standard InCHIKey:	DMKSVUSAATWOCU-HROMYWEYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6009

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	175
0.1-0.2	933
0.2-0.3	3081
0.3-0.4	5835
0.4-0.5	9586
0.5-0.6	4756
0.6-0.7	4256
0.7-0.8	2188
0.8-0.85	75
0.85-0.9	5
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	0.8807	NPC44063
High Similarity	0.8718	NPC313528
High Similarity	0.8649	NPC2766
High Similarity	0.8522	NPC270958
High Similarity	0.8509	NPC194100
Intermediate Similarity	0.8435	NPC471398
Intermediate Similarity	0.8426	NPC144956
Intermediate Similarity	0.8421	NPC71348
Intermediate Similarity	0.8407	NPC197428
Intermediate Similarity	0.8376	NPC118638

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Drug Structure

NPD6009 OpenBabel08211708292D 33 36 0 0 1 0 0 0 0 0999 V2000 -3.6323 -0.4182 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 -2.9063 -1.0715 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 -0.5243 2.5852 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 -0.0006 0.9767 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 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 -1.2504 3.2383 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 0.9281 1.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 0.8393 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 -0.7268 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 30 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 7 9 2 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 22 1 0 0 0 0 10 24 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 23 1 0 0 0 0 13 25 1 0 0 0 0 13 31 1 0 0 0 0 14 22 1 0 0 0 0 15 26 2 0 0 0 0 16 6 1 1 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 23 1 6 0 0 0 18 19 1 0 0 0 0 18 27 1 6 0 0 0 19 22 1 6 0 0 0 20 28 2 0 0 0 0 20 31 1 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 21 32 1 0 0 0 0 22 2 1 6 0 0 0 23 24 1 1 0 0 0 24 20 1 6 0 0 0 24 32 1 0 0 0 0 27 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001045
DrugBank
ChEMBL
IUPHAR/BPS	7085
PharmaGKB
KEGG Drug
PubChem CID	444025
ChEBI
CAS Number

Drug Properties

Molecular Weight	466.18
ALogP	1.789
MLogP	3.22
XLogP	3.426
HDA	7
HBD	1
Rotatable Bonds	12
TPSA	99.13
RO5 Violation	0