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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	58661
0.1-0.2	144616
0.2-0.3	8381
0.3-0.4	76
0.4-0.5	2
0.5-0.6	0
0.6-0.7	2
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.75	NPC481929
Intermediate Similarity	0.75	NPC608433
Remote Similarity	0.6143	NPC331613
Remote Similarity	0.6143	NPC599856

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	0
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