NPASS drugs

Drug Information

Drug ID:	NPD4477
Drug Name:	Olopatadine
Molecular Formula:	C21H23NO3
Canonical SMILES:	CN(CC/C=C/1c2cc(ccc2OCc2c1cccc2)CC(=O)O)C
Standard InCHI:	InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-
Standard InCHIKey:	JBIMVDZLSHOPLA-LSCVHKIXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4477

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	115
0.1-0.2	795
0.2-0.3	2027
0.3-0.4	5606
0.4-0.5	7682
0.5-0.6	3209
0.6-0.7	9871
0.7-0.8	1581
0.8-0.85	4
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	0.8467	NPC475102
Intermediate Similarity	0.8162	NPC111088
Intermediate Similarity	0.8162	NPC89630
Intermediate Similarity	0.8092	NPC51345
Intermediate Similarity	0.7939	NPC109241
Intermediate Similarity	0.7887	NPC470392
Intermediate Similarity	0.7847	NPC213122
Intermediate Similarity	0.7817	NPC249425
Intermediate Similarity	0.7817	NPC245395
Intermediate Similarity	0.7801	NPC283079

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Drug Structure

NPD4477 OpenBabel08211705262D 26 28 0 0 0 0 0 0 0 0999 V2000 -1.0017 -5.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 -6.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 -3.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 -1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1974 -2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 -1.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 -0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 -4.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 -2.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 -3.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 -2.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 -1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 -3.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 -5.3347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 -2.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6844 -4.1312 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 -4.6816 -4.0565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 18 2 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001062
DrugBank	DB00768
ChEMBL	CHEMBL1189432
IUPHAR/BPS	7249
PharmaGKB	PA450698
KEGG Drug
PubChem CID	5281071
ChEBI
CAS Number	113806-05-6

Drug Properties

Molecular Weight	337.17
ALogP	-0.1339
MLogP	3.33
XLogP	4.123
HDA	3
HBD	1
Rotatable Bonds	8
TPSA	49.77
RO5 Violation	0