NPASS drugs

Drug Information

Drug ID:	NPD6014
Drug Name:	Dexamethasone Acetate
Molecular Formula:	C24H31FO6
Canonical SMILES:	OCC(=O)[C@@]1(OC(=O)C)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
Standard InCHI:	InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(28)7-8-21(15,3)23(17,25)19(29)11-22(18,4)24(13,20(30)12-26)31-14(2)27/h7-8,10,13,17-19,26,29H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1
Standard InCHIKey:	FPVRUILUEYSIMD-RPRRAYFGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6014

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	159
0.1-0.2	822
0.2-0.3	3032
0.3-0.4	6148
0.4-0.5	9338
0.5-0.6	4486
0.6-0.7	4390
0.7-0.8	2340
0.8-0.85	144
0.85-0.9	27
0.9-0.95	2
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC2766
High Similarity	0.98	NPC44063
High Similarity	0.92	NPC144956
High Similarity	0.9	NPC18509
High Similarity	0.8846	NPC235889
High Similarity	0.8796	NPC71348
High Similarity	0.8785	NPC235077
High Similarity	0.8762	NPC181265
High Similarity	0.8727	NPC270958
High Similarity	0.8704	NPC43775

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Drug Structure

NPD6014 OpenBabel08211708292D 33 36 0 0 1 0 0 0 0 0999 V2000 -1.6304 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7509 -1.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 -0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 -3.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6031 -2.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8064 -1.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 -1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 -1.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0062 -3.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 -0.4628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0368 -0.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2055 -2.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 -2.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 -1.8491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8016 -1.3868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4036 -0.4618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0005 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 -1.8487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8013 -0.4623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4039 -1.3864 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 4.0506 -0.4350 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 0.5904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9408 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6371 -3.2522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2041 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 1.5429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 0.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4451 0.8755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 0.8012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 11 22 1 0 0 0 0 12 20 1 0 0 0 0 12 26 1 0 0 0 0 13 24 1 1 0 0 0 14 27 2 0 0 0 0 14 31 1 0 0 0 0 15 21 1 0 0 0 0 16 28 2 0 0 0 0 17 18 1 0 0 0 0 17 23 1 1 0 0 0 18 22 1 6 0 0 0 19 23 1 6 0 0 0 19 29 1 0 0 0 0 20 30 2 0 0 0 0 21 23 1 1 0 0 0 22 24 1 1 0 0 0 23 25 1 1 0 0 0 24 20 1 6 0 0 0 24 31 1 0 0 0 0 26 32 1 0 0 0 0 29 33 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	434.21
ALogP	-0.5649
MLogP	3.33
XLogP	1.449
HDA	6
HBD	2
Rotatable Bonds	11
TPSA	100.9
RO5 Violation	0