NPASS drugs

Drug Information

Drug ID:	NPD7736
Drug Name:	Ciclesonide
Molecular Formula:	C32H44O7
Canonical SMILES:	O=C(C(C)C)OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1CCC1=CC(=O)C=C[C@]21C)C1CCCCC1
Standard InCHI:	InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1
Standard InCHIKey:	LUKZNWIVRBCLON-GXOBDPJESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7736

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	188
0.1-0.2	1027
0.2-0.3	3155
0.3-0.4	5639
0.4-0.5	8916
0.5-0.6	5225
0.6-0.7	3993
0.7-0.8	2367
0.8-0.85	360
0.85-0.9	19
0.9-0.95	1
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	0.9083	NPC313528
High Similarity	0.8862	NPC47113
High Similarity	0.8862	NPC174367
High Similarity	0.8678	NPC161065
High Similarity	0.8678	NPC319570
High Similarity	0.8661	NPC471855
High Similarity	0.864	NPC42399
High Similarity	0.8629	NPC473255
High Similarity	0.8607	NPC241192
High Similarity	0.8571	NPC471627

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Drug Structure

NPD7736 OpenBabel08211712032D 40 45 0 0 1 0 0 0 0 0999 V2000 1.5916 1.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 3.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 -1.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9033 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 1.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4069 0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6196 1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6155 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 -4.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 -3.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7414 -2.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8942 -2.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8942 -4.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -2.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 -0.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 1.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 -3.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7414 -3.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 -2.5611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5054 -2.0720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1998 -1.0937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7250 0.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.5829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1998 -2.0720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0437 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9304 -0.3023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0470 -2.5611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5054 -1.0937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5750 -0.7914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5886 -4.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 -0.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6979 0.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 3.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 1.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9304 -1.2806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 0.3737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 19 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 30 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 23 1 0 0 0 0 15 26 1 0 0 0 0 16 24 1 0 0 0 0 16 31 1 0 0 0 0 17 25 1 0 0 0 0 17 37 1 0 0 0 0 18 28 1 0 0 0 0 20 30 1 0 0 0 0 21 33 2 0 0 0 0 22 11 1 6 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 31 1 1 0 0 0 24 27 1 0 0 0 0 24 34 1 1 0 0 0 25 35 2 0 0 0 0 26 32 1 6 0 0 0 26 38 1 0 0 0 0 27 30 1 1 0 0 0 28 36 2 0 0 0 0 28 37 1 0 0 0 0 29 19 1 6 0 0 0 29 38 1 0 0 0 0 29 39 1 0 0 0 0 30 3 1 1 0 0 0 31 32 1 6 0 0 0 32 25 1 1 0 0 0 32 39 1 0 0 0 0 34 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000423
DrugBank	DB01410
ChEMBL	CHEMBL2040682
IUPHAR/BPS	7469
PharmaGKB	PA164781399
KEGG Drug	D01703
PubChem CID	6918155
ChEBI	31397
CAS Number	126544-47-6

Drug Properties

Molecular Weight	540.31
ALogP	-0.4348
MLogP	4.21
XLogP	4.295
HDA	7
HBD	1
Rotatable Bonds	11
TPSA	99.13
RO5 Violation	0