NPASS drugs

Drug Information

Drug ID:	NPD3355
Drug Name:	Ketotifen Fumarate
Molecular Formula:	C19H19NOS.C4H4O4
Canonical SMILES:	CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1.OC(=O)/C=C/C(=O)O
Standard InCHI:	InChI=1S/C19H19NOS.C4H4O4/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19;5-3(6)1-2-4(7)8/h2-5,8,11H,6-7,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Standard InCHIKey:	YNQQEYBLVYAWNX-WLHGVMLRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3355

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	150
0.1-0.2	1418
0.2-0.3	5914
0.3-0.4	12556
0.4-0.5	9958
0.5-0.6	795
0.6-0.7	96
0.7-0.8	3
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	0.7377	NPC167336
Intermediate Similarity	0.7025	NPC120203
Intermediate Similarity	0.7	NPC175376
Remote Similarity	0.6713	NPC130655
Remote Similarity	0.6552	NPC307163
Remote Similarity	0.6508	NPC11466
Remote Similarity	0.6475	NPC473661
Remote Similarity	0.6462	NPC55529
Remote Similarity	0.6423	NPC71140
Remote Similarity	0.6393	NPC284475

Showing 1 to 10 of 193 entries

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Drug Structure

NPD3355 OpenBabel08211703112D 32 34 0 0 0 0 0 0 0 0999 V2000 0.5000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 -5.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 -4.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3999 -5.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 -3.7920 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 3.0981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7754 -0.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7217 -0.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -4.0283 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 4.6224 -4.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8894 -3.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7903 -1.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1113 -3.1623 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 5.7459 -2.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1085 -3.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3215 -1.4137 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7065 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8405 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5726 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9745 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5726 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4386 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1085 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9745 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3046 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8405 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 20 1 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 19 22 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 31 1 0 0 0 0 30 32 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	309.12
ALogP	1.0881
MLogP	3.22
XLogP	3.886
HDA	2
HBD	0
Rotatable Bonds	1
TPSA	48.55
RO5 Violation	0