NPASS drugs

Drug Information

Drug ID:	NPD6666
Drug Name:	Fesoterodine Fumarate
Molecular Formula:	C26H37NO3.C4H4O4
Canonical SMILES:	OC(=O)/C=C/C(=O)O.OCc1ccc(c(c1)[C@@H](c1ccccc1)CCN(C(C)C)C(C)C)OC(=O)C(C)C
Standard InCHI:	InChI=1S/C26H37NO3.C4H4O4/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6;5-3(6)1-2-4(7)8/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t23-;/m1./s1
Standard InCHIKey:	MWHXMIASLKXGBU-RNCYCKTQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6666

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	118
0.1-0.2	711
0.2-0.3	1899
0.3-0.4	6372
0.4-0.5	7041
0.5-0.6	4569
0.6-0.7	9250
0.7-0.8	930
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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
Intermediate Similarity	0.7929	NPC150026
Intermediate Similarity	0.7895	NPC313414
Intermediate Similarity	0.7887	NPC81641
Intermediate Similarity	0.7847	NPC283079
Intermediate Similarity	0.7842	NPC321133
Intermediate Similarity	0.774	NPC249425
Intermediate Similarity	0.7725	NPC241704
Intermediate Similarity	0.7703	NPC31849
Intermediate Similarity	0.7671	NPC93962
Intermediate Similarity	0.7664	NPC235250

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Drug Structure

NPD6666 OpenBabel08211710072D 41 41 0 0 1 0 0 0 0 0999 V2000 1.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 22 2 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 27 1 0 0 0 0 16 21 2 0 0 0 0 16 24 1 0 0 0 0 17 21 1 0 0 0 0 17 28 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 27 1 0 0 0 0 22 23 1 0 0 0 0 23 14 1 1 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 30 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 28 39 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 36 40 1 0 0 0 0 38 41 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	411.28
ALogP	-0.0952
MLogP	3.88
XLogP	7.538
HDA	3
HBD	1
Rotatable Bonds	18
TPSA	49.77
RO5 Violation	2