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:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7078

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	67861
0.1-0.2	138919
0.2-0.3	4928
0.3-0.4	26
0.4-0.5	3
0.5-0.6	3
0.6-0.7	0
0.7-0.8	0
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
Remote Similarity	0.5714	NPC481929
Remote Similarity	0.5714	NPC608433
Remote Similarity	0.5111	NPC313528

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