NPASS drugs

Drug Information

Drug ID:	NPD7078
Drug Name:	Amcinonide
Molecular Formula:	C28H35FO7
Canonical SMILES:	CC(=O)OCC(=O)[C@@]12OC3(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)C=C[C@]21C)F)CCCC3
Standard InCHI:	InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1
Standard InCHIKey:	ILKJAFIWWBXGDU-MOGDOJJUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7078

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	187
0.1-0.2	1002
0.2-0.3	3246
0.3-0.4	5740
0.4-0.5	9515
0.5-0.6	4881
0.6-0.7	4212
0.7-0.8	2027
0.8-0.85	75
0.85-0.9	4
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	0.9487	NPC313528
High Similarity	0.8699	NPC473255
High Similarity	0.8621	NPC2766
High Similarity	0.856	NPC473265
High Similarity	0.8547	NPC235077
Intermediate Similarity	0.8492	NPC473888
Intermediate Similarity	0.8487	NPC178981
Intermediate Similarity	0.8448	NPC44063
Intermediate Similarity	0.8425	NPC470880
Intermediate Similarity	0.8417	NPC471398

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Drug Structure

NPD7078 OpenBabel08211711362D 37 42 0 0 1 0 0 0 0 0999 V2000 3.4447 -3.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8579 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 -0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 4.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 3.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7325 2.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8579 0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8866 2.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8866 4.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 2.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3251 -1.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 -2.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 3.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7325 3.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 2.5571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5031 2.0688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1948 1.0920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7223 -0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0407 2.5571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5031 1.0920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9289 0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 2.0688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5741 0.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8855 1.3781 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -1.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5784 4.0223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 0.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6937 -0.6881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 -2.4727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 1.2786 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 4.8866 1.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 26 1 0 0 0 0 10 26 1 0 0 0 0 11 24 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 14 21 1 0 0 0 0 14 25 1 0 0 0 0 15 22 1 0 0 0 0 15 34 1 0 0 0 0 16 30 2 0 0 0 0 16 34 1 0 0 0 0 17 24 1 0 0 0 0 18 31 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 6 0 0 0 20 25 1 1 0 0 0 21 27 1 1 0 0 0 21 32 1 0 0 0 0 22 33 2 0 0 0 0 23 28 1 6 0 0 0 23 35 1 0 0 0 0 24 27 1 6 0 0 0 25 28 1 6 0 0 0 26 35 1 0 0 0 0 26 36 1 0 0 0 0 27 29 1 6 0 0 0 28 22 1 1 0 0 0 28 36 1 0 0 0 0 32 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001044
DrugBank	DB00288
ChEMBL	CHEMBL1200732
IUPHAR/BPS	7060
PharmaGKB	PA164746074
KEGG Drug	D01387
PubChem CID	443958
ChEBI	31199
CAS Number	51022-69-6

Drug Properties

Molecular Weight	502.24
ALogP	-1.5354
MLogP	3.66
XLogP	2.34
HDA	7
HBD	1
Rotatable Bonds	9
TPSA	99.13
RO5 Violation	0