NPASS drugs

Drug Information

Drug ID:	NPD3614
Drug Name:	Oxitropium Bromide
Molecular Formula:	C19H26NO4.BrH
Canonical SMILES:	OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2[C@H]3[C@@H]([C@H](C1)[N+]2(C)CC)O3.[Br-]
Standard InCHI:	"InChI=1S/C19H26NO4.BrH/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12;/h4-8,13-18,21H,3,9-11H2,1-2H3;1H/q+1;/p-1/t13-,14-,15+,16+,17+,18-,20?;/m1./s1"
Standard InCHIKey:	LCELQERNWLBPSY-JCVZXPHJSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3614

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	39450
0.1-0.2	161195
0.2-0.3	11018
0.3-0.4	18
0.4-0.5	40
0.5-0.6	2
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6071	NPC540328
Remote Similarity	0.5357	NPC173810
Remote Similarity	0.5167	NPC287708

Drug Structure

NPD3614 OpenBabel08211703112D 26 28 0 0 1 0 0 0 0 0999 V2000 -4.2997 0.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4337 0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4337 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 -0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8056 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 -1.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 -0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8056 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 1.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 -0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1428 -3.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 -1.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9654 0.6377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1428 -2.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9799 1.4467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9799 -0.1713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0288 1.1377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0288 0.1377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3114 -1.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5677 0.6377 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 2.9742 -3.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 -0.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 -2.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1628 0.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 0.5113 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 2.9742 -4.8001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 20 1 0 0 0 0 3 20 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 12 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 13 23 1 1 0 0 0 14 11 1 1 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 1 0 0 0 16 18 1 0 0 0 0 16 20 1 6 0 0 0 17 18 1 0 0 0 0 17 24 1 6 0 0 0 18 24 1 6 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 21 26 1 0 0 0 0 M CHG 2 20 1 25 -1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	332.19
ALogP	-2.6555
MLogP	3
XLogP	2.728
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	59.06
RO5 Violation	0