NPASS drugs

Drug Information

Drug ID:	NPD4632
Drug Name:	Loteprednol
Molecular Formula:	C21H27ClO5
Canonical SMILES:	ClCOC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
Standard InCHI:	InChI=1S/C21H27ClO5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,18(25)27-11-22)20(15,2)10-16(24)17(14)19/h5,7,9,14-17,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,19-,20-,21-/m0/s1
Standard InCHIKey:	YPZVAYHNBBHPTO-MXRBDKCISA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD4632

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	167
0.1-0.2	875
0.2-0.3	2949
0.3-0.4	5506
0.4-0.5	9816
0.5-0.6	4595
0.6-0.7	4389
0.7-0.8	2394
0.8-0.85	184
0.85-0.9	15
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	0.8909	NPC194100
High Similarity	0.8879	NPC44063
High Similarity	0.8716	NPC2766
High Similarity	0.8667	NPC144956
High Similarity	0.8649	NPC71348
High Similarity	0.8636	NPC197428
High Similarity	0.8636	NPC235077
High Similarity	0.8584	NPC270958
High Similarity	0.8571	NPC114274
High Similarity	0.8571	NPC250109

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Drug Structure

NPD4632 OpenBabel08211705262D 29 32 0 0 1 0 0 0 0 0999 V2000 3.3772 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5337 -3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 -2.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0648 -1.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -1.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2216 -3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 2.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 -2.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0651 -2.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -1.9485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8447 -1.4614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5329 -0.4867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5331 -1.4609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0006 0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 -1.9481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8444 -0.4872 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 -1.2468 3.2288 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9402 -3.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9254 1.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 0.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3761 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 0.1854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 11 27 1 0 0 0 0 12 19 1 0 0 0 0 13 23 2 0 0 0 0 14 4 1 1 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 20 1 6 0 0 0 16 17 1 0 0 0 0 16 24 1 6 0 0 0 17 19 1 6 0 0 0 18 25 2 0 0 0 0 18 27 1 0 0 0 0 19 1 1 6 0 0 0 20 21 1 1 0 0 0 21 18 1 6 0 0 0 21 26 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001045
DrugBank	DB00873
ChEMBL
IUPHAR/BPS
PharmaGKB	PA164764569
KEGG Drug	D01689
PubChem CID
ChEBI	50848
CAS Number	129260-79-3

Drug Properties

Molecular Weight	394.15
ALogP	0.5163
MLogP	3.11
XLogP	2.092
HDA	5
HBD	2
Rotatable Bonds	8
TPSA	83.83
RO5 Violation	0