NPASS drugs

Drug Information

Drug ID:	NPD4476
Drug Name:	Olopatadine Hydrochloride
Molecular Formula:	C21H23NO3.ClH
Canonical SMILES:	CN(CC/C=C/1c2cc(ccc2OCc2c1cccc2)CC(=O)O)C.Cl
Standard InCHI:	InChI=1S/C21H23NO3.ClH/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);1H/b18-8-;
Standard InCHIKey:	HVRLZEKDTUEKQH-NOILCQHBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4476

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

Show entries

Search:

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

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD4476 OpenBabel08211705262D 27 28 0 0 0 0 0 0 0 0999 V2000 4.1799 -5.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3580 -7.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6704 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6704 -2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6460 -4.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8044 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8044 -2.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3790 -3.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7505 -1.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8685 -5.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6183 -3.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0577 -4.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1565 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6210 -3.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9383 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9383 -2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1565 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1816 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7477 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 -4.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1354 -6.0572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 -3.1265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 -4.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1816 -0.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -1.8310 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.7790 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 27 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	337.17
ALogP	-0.1339
MLogP	3.33
XLogP	4.123
HDA	3
HBD	1
Rotatable Bonds	8
TPSA	49.77
RO5 Violation	0