NPASS drugs

Drug Information

Drug ID:	NPD2187
Drug Name:	Tegaserod Maleate
Molecular Formula:	C16H23N5O.C4H4O4
Canonical SMILES:	OC(=O)/C=CC(=O)O.CCCCCNC(=N)N/N=C/c1c[nH]c2c1cc(OC)cc2
Standard InCHI:	InChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b20-11+;2-1-
Standard InCHIKey:	CPDDZSSEAVLMRY-FEQFWAPWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2187

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	538
0.1-0.2	4011
0.2-0.3	8812
0.3-0.4	10075
0.4-0.5	4374
0.5-0.6	1768
0.6-0.7	1030
0.7-0.8	261
0.8-0.85	14
0.85-0.9	3
0.9-0.95	3
0.95-1	1

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	NPC476465
High Similarity	0.913	NPC76748
High Similarity	0.9081	NPC92111
High Similarity	0.9076	NPC296527
High Similarity	0.8984	NPC307963
High Similarity	0.8691	NPC251090
High Similarity	0.8513	NPC176538
Intermediate Similarity	0.8404	NPC176127
Intermediate Similarity	0.8368	NPC171171
Intermediate Similarity	0.836	NPC204717

Showing 1 to 10 of 200 entries

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Drug Structure

NPD2187 OpenBabel08211701392D 36 36 0 0 0 0 0 0 0 0999 V2000 0.8090 -4.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8059 -4.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 -1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0738 -5.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2078 -6.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2078 -4.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 -5.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0817 -3.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3907 -4.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0738 -4.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3418 -4.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3418 -5.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 -2.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -2.9373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 -1.2431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3907 -6.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 -3.3532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 -2.4021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9399 -4.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4040 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2700 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5379 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1360 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5379 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6719 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1360 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0020 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -3.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1765 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0817 -7.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4637 -1.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8059 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8681 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 2 0 0 0 0 12 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 21 34 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 28 35 1 0 0 0 0 30 36 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	301.19
ALogP	-1.777
MLogP	2.56
XLogP	4.6
HDA	5
HBD	4
Rotatable Bonds	11
TPSA	85.29
RO5 Violation	0