NPASS drugs

Drug Information

Drug ID:	NPD4216
Drug Name:	Ipratropium bromide
Molecular Formula:	C20H30NO3.BrH
Canonical SMILES:	OCC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N@+]2(C)C(C)C.[Br-]
Standard InCHI:	InChI=1S/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17+,18+,19?,21+;
Standard InCHIKey:	LHLMOSXCXGLMMN-VVQPYUEFSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD4216

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	76
0.1-0.2	405
0.2-0.3	1044
0.3-0.4	3560
0.4-0.5	13834
0.5-0.6	10689
0.6-0.7	1186
0.7-0.8	83
0.8-0.85	3
0.85-0.9	2
0.9-0.95	3
0.95-1	5

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	NPC213126
High Similarity	1.0	NPC317474
High Similarity	1.0	NPC291027
High Similarity	1.0	NPC84281
High Similarity	1.0	NPC169485
High Similarity	0.9421	NPC69496
High Similarity	0.9194	NPC245836
High Similarity	0.9194	NPC233910
High Similarity	0.878	NPC474847
High Similarity	0.871	NPC65310

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Drug Structure

NPD4216 OpenBabel08211704332D 26 27 0 0 1 0 0 0 0 0999 V2000 2.9684 -3.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 -3.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5617 -2.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 -3.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 -2.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 -3.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 -1.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 -3.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6161 -0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0283 -1.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 -1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 -2.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9739 -2.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 -2.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 -0.9826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6161 -2.2916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2709 -1.0408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1395 -1.9171 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1395 -0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 -1.9826 0.0000 N 0 3 1 0 0 0 0 0 0 0 0 0 1.3094 -3.3549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 -0.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 -0.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3147 -2.6223 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 0.4793 -3.8341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 1 0 0 0 17 21 1 1 0 0 0 18 24 1 6 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 3 1 6 0 0 0 22 26 1 0 0 0 0 M CHG 2 21 1 25 -1 M END $$$$

External Identifiers

TTD	DNC000806
DrugBank	DB00332
ChEMBL	CHEMBL1908368
IUPHAR/BPS
PharmaGKB	PA450082
KEGG Drug
PubChem CID
ChEBI	46659
CAS Number	22254-24-6

Drug Properties

Molecular Weight	332.22
ALogP	-3.2771
MLogP	3.22
XLogP	4.23
HDA	3
HBD	1
Rotatable Bonds	10
TPSA	46.53
RO5 Violation	0