NPASS drugs

Drug Information

Drug ID:	NPD3087
Drug Name:	Methscopolamine Bromide
Molecular Formula:	C18H24NO4.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)C)O3.[Br-]
Standard InCHI:	"InChI=1S/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12-,13-,14+,15+,16-,17+;/m1./s1"
Standard InCHIKey:	CXYRUNPLKGGUJF-XKTSLVMZSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3087

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	41406
0.1-0.2	159306
0.2-0.3	10914
0.3-0.4	54
0.4-0.5	20
0.5-0.6	39
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	0.6296	NPC540328
Remote Similarity	0.5556	NPC173810
Remote Similarity	0.5345	NPC287708
Remote Similarity	0.5172	NPC245836
Remote Similarity	0.5172	NPC234378
Remote Similarity	0.5172	NPC200302
Remote Similarity	0.5172	NPC267466
Remote Similarity	0.5172	NPC233910
Remote Similarity	0.5172	NPC33541
Remote Similarity	0.5172	NPC116631
Remote Similarity	0.5172	NPC190558
Remote Similarity	0.5172	NPC248142
Remote Similarity	0.5172	NPC172518
Remote Similarity	0.5172	NPC97820
Remote Similarity	0.5172	NPC39830
Remote Similarity	0.5172	NPC117351
Remote Similarity	0.5172	NPC551028
Remote Similarity	0.5172	NPC602722
Remote Similarity	0.5172	NPC611671
Remote Similarity	0.5088	NPC151003
Remote Similarity	0.5088	NPC213126
Remote Similarity	0.5088	NPC327589
Remote Similarity	0.5088	NPC84281
Remote Similarity	0.5088	NPC169485
Remote Similarity	0.5088	NPC208067
Remote Similarity	0.5088	NPC46780
Remote Similarity	0.5088	NPC317474
Remote Similarity	0.5088	NPC209773
Remote Similarity	0.5088	NPC275579
Remote Similarity	0.5088	NPC291027
Remote Similarity	0.5088	NPC327013
Remote Similarity	0.5088	NPC203064
Remote Similarity	0.5088	NPC506376
Remote Similarity	0.5088	NPC514276
Remote Similarity	0.5088	NPC522081
Remote Similarity	0.5088	NPC535803
Remote Similarity	0.5088	NPC602420
Remote Similarity	0.5088	NPC609072
Remote Similarity	0.5088	NPC609554
Remote Similarity	0.5088	NPC612042

Drug Structure

NPD3087 OpenBabel08211702562D 25 27 0 0 1 0 0 0 0 0999 V2000 -3.6058 0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 1.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 -4.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 -4.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 -4.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 -3.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 -3.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4499 1.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4499 0.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 -1.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 -2.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 0.6666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9696 -1.9171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1520 1.4756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1520 -0.1424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2009 1.1666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2009 0.1666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7997 -1.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7397 0.6666 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3094 -1.9171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 -1.9171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 -0.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 0.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 0.4561 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 0.4793 -1.4378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 12 22 1 1 0 0 0 13 10 1 1 0 0 0 13 18 1 0 0 0 0 14 8 1 1 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 9 1 6 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 1 0 0 0 17 23 1 1 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 25 1 0 0 0 0 M CHG 2 19 1 24 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	318.17
ALogP	-2.9059
MLogP	2.89
XLogP	2.305
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	59.06
RO5 Violation	0