NPASS drugs

Drug Information

Drug ID:	NPD7906
Drug Name:	Naloxegol Oxalate
Molecular Formula:	C34H53NO11.C2H2O4
Canonical SMILES:	OC(=O)C(=O)O.COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC=C)ccc1O)O
Standard InCHI:	"InChI=1S/C34H53NO11.C2H2O4/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2;3-1(4)2(5)6/h3-5,28-29,32,36-37H,1,6-25H2,2H3;(H,3,4)(H,5,6)/t28-,29+,32-,33-,34+;/m0./s1"
Standard InCHIKey:	MNYIRXLCPODKLG-VUTNLTPYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7906

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	64393
0.1-0.2	143519
0.2-0.3	3785
0.3-0.4	31
0.4-0.5	3
0.5-0.6	1
0.6-0.7	8
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	0.6024	NPC254045
Remote Similarity	0.6024	NPC201055
Remote Similarity	0.6024	NPC265000
Remote Similarity	0.6024	NPC64576
Remote Similarity	0.6024	NPC151470
Remote Similarity	0.6024	NPC603205
Remote Similarity	0.6024	NPC603486
Remote Similarity	0.6024	NPC611632
Remote Similarity	0.5111	NPC611959

Drug Structure

NPD7906 OpenBabel08211712032D 56 59 0 0 1 0 0 0 0 0999 V2000 -3.3374 -5.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 15.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9130 -4.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3702 -4.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9635 -5.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0691 -2.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 -2.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5161 -3.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4927 -3.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 -3.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5595 13.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9905 13.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 11.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2898 10.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 8.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 7.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 6.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8852 5.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 3.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 2.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0466 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 -1.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -2.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8553 -3.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7824 -3.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9689 -5.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -3.2207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2676 -2.5889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7879 -4.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 -4.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 -3.8960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0447 -3.3960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4618 -2.6980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4967 -3.1994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 -6.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6594 -0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 14.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 12.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7208 9.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 7.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 4.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6155 1.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 -0.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 -3.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 -4.8742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 -1.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 -1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 -1.4234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 -2.8467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7616 -1.8978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 -0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 -7.5103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7105 -0.4745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 -1.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7616 -2.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 38 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 9 35 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 27 36 1 0 0 0 0 28 32 1 0 0 0 0 28 45 1 6 0 0 0 29 34 1 6 0 0 0 29 35 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 46 1 0 0 0 0 32 33 1 6 0 0 0 32 46 1 0 0 0 0 33 34 1 1 0 0 0 34 37 1 1 0 0 0 36 53 1 0 0 0 0 37 54 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 2 0 0 0 0 48 51 1 0 0 0 0 48 52 2 0 0 0 0 49 55 1 0 0 0 0 51 56 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	651.36
ALogP	-1.8192
MLogP	3.88
XLogP	-0.056
HDA	10
HBD	2
Rotatable Bonds	27
TPSA	126.77
RO5 Violation	1