NPASS drugs

Drug Information

Drug ID:	NPD8517
Drug Name:	ivermectin
Molecular Formula:	C48H74O14
Canonical SMILES:	CO[C@H]1C[C@H](OC2C(C)/C=C/C=C/3COC4C3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3CC(C/C=C/2C)O[C@]2(C3)CCC(C(O2)C(CC)C)C)O[C@H](C1O[C@H]1C[C@H](OC)C([C@@H](O1)C)O)C
Standard InCHI:	InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26?,28?,30-,31-,33?,34-,35-,36-,37-,38-,39-,40+,41?,42?,43?,44?,45?,47+,48?/m0/s1
Standard InCHIKey:	AZSNMRSAGSSBNP-ZLRQRZFZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD8517

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	172
0.1-0.2	791
0.2-0.3	2709
0.3-0.4	4592
0.4-0.5	8893
0.5-0.6	7885
0.6-0.7	4156
0.7-0.8	1565
0.8-0.85	122
0.85-0.9	2
0.9-0.95	0
0.95-1	3

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	NPC469812
High Similarity	1.0	NPC183353
High Similarity	0.9821	NPC170880
High Similarity	0.8509	NPC315836
High Similarity	0.8509	NPC313668
Intermediate Similarity	0.8487	NPC122971
Intermediate Similarity	0.848	NPC319719
Intermediate Similarity	0.848	NPC196874
Intermediate Similarity	0.848	NPC473679
Intermediate Similarity	0.848	NPC475177

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Drug Structure

NPD8517 OpenBabel08211713032D 65 71 0 0 1 0 0 0 0 0999 V2000 -2.4115 2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9237 0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 2.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 0.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2301 2.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3215 -1.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 -3.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 -1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3239 -4.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4579 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4497 2.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 2.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 2.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 2.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 0.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 -0.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 1.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6797 0.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6251 -0.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4579 -1.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 -0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 2.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 1.2435 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8468 1.8853 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4737 0.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 1.6659 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5742 -0.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7258 -2.5990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8598 -0.0990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4870 1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 -0.8831 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5456 -1.1889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8778 -0.0435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4579 -2.5990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7258 1.4010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5919 -1.0990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9938 1.4010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7761 0.5863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5919 -3.0990 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2617 1.4010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2439 0.9698 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7258 0.4010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0289 1.2508 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5590 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 -0.2737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0797 0.9359 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7252 0.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5919 -4.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -1.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3407 0.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3239 -3.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5919 1.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0227 2.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7258 -1.5990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9938 0.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0621 -0.9956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 1.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5919 -0.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 -0.3858 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 -3.9271 1.8806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4579 -4.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 0.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 9 53 1 0 0 0 0 10 54 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 26 1 0 0 0 0 14 32 2 0 0 0 0 15 16 1 0 0 0 0 15 27 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 19 29 2 0 0 0 0 19 35 1 0 0 0 0 20 33 1 0 0 0 0 21 36 1 0 0 0 0 21 38 1 0 0 0 0 22 37 1 0 0 0 0 22 39 1 0 0 0 0 23 34 1 0 0 0 0 23 47 1 0 0 0 0 24 32 1 0 0 0 0 24 55 1 0 0 0 0 25 43 1 0 0 0 0 26 42 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 40 1 0 0 0 0 30 7 1 6 0 0 0 30 41 1 0 0 0 0 30 56 1 0 0 0 0 31 8 1 6 0 0 0 31 44 1 0 0 0 0 31 57 1 0 0 0 0 32 48 1 0 0 0 0 33 61 1 0 0 0 0 34 20 1 6 0 0 0 34 58 1 0 0 0 0 35 46 1 0 0 0 0 35 48 1 6 0 0 0 36 41 1 0 0 0 0 36 53 1 6 0 0 0 37 44 1 0 0 0 0 37 54 1 6 0 0 0 38 56 1 0 0 0 0 38 60 1 1 0 0 0 39 57 1 0 0 0 0 39 59 1 1 0 0 0 40 45 1 0 0 0 0 40 49 1 1 0 0 0 41 50 1 0 0 0 0 42 59 1 0 0 0 0 43 62 1 0 0 0 0 44 60 1 0 0 0 0 45 48 1 0 0 0 0 45 55 1 0 0 0 0 46 51 2 0 0 0 0 46 58 1 0 0 0 0 47 18 1 6 0 0 0 47 61 1 0 0 0 0 47 62 1 0 0 0 0 48 52 1 0 0 0 0 49 63 1 0 0 0 0 50 64 1 0 0 0 0 52 65 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000261
DrugBank
ChEMBL
IUPHAR/BPS	2373
PharmaGKB
KEGG Drug
PubChem CID	6427057
ChEBI
CAS Number

Drug Properties

Molecular Weight	874.51
ALogP	-1.487
MLogP	5.2
XLogP	2.839
HDA	14
HBD	3
Rotatable Bonds	21
TPSA	170.06
RO5 Violation	1