NPASS drugs

Drug Information

Drug ID:	NPD7907
Drug Name:	Naloxegol
Molecular Formula:	C34H53NO11
Canonical SMILES:	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/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/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1"
Standard InCHIKey:	XNKCCCKFOQNXKV-ZRSCBOBOSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7907

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	73368
0.1-0.2	134079
0.2-0.3	4242
0.3-0.4	32
0.4-0.5	10
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	0.641	NPC254045
Remote Similarity	0.641	NPC201055
Remote Similarity	0.641	NPC265000
Remote Similarity	0.641	NPC64576
Remote Similarity	0.641	NPC151470
Remote Similarity	0.641	NPC603205
Remote Similarity	0.641	NPC603486
Remote Similarity	0.641	NPC611632
Remote Similarity	0.5412	NPC611959

Drug Structure

NPD7907 OpenBabel08211712032D 48 52 0 0 1 0 0 0 0 0999 V2000 -3.3791 -5.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 14.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9547 -5.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4119 -5.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 -6.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1108 -3.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8566 -3.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 -4.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5343 -4.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2039 -4.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5178 13.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 12.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 10.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2481 9.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 7.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 6.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 5.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8436 4.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 2.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 1.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 0.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 -0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -2.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 -3.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 -4.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8241 -4.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 -6.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 -4.1253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3092 -3.4934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8296 -4.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -5.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 -4.8006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0864 -4.3006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5035 -3.6026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5384 -4.1039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 -7.6058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 13.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 11.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 8.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9784 6.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 3.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5739 0.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 -1.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 -4.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 -5.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 -8.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 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 47 1 0 0 0 0 37 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003360; DIB006680
DrugBank	DB09049
ChEMBL	CHEMBL2219418
IUPHAR/BPS	7539
PharmaGKB
KEGG Drug	D10479
PubChem CID	56959087
ChEBI	82975
CAS Number	854601-70-0

Drug Properties

Molecular Weight	651.36
ALogP	-1.3566
MLogP	3.88
XLogP	-0.74
HDA	12
HBD	2
Rotatable Bonds	27
TPSA	126.77
RO5 Violation	2