NPASS drugs

Drug Information

Drug ID:	NPD2560
Drug Name:	Galantamine Hydrobromide
Molecular Formula:	C17H21NO3.BrH
Canonical SMILES:	COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=C[C@@H](C1)O.Br
Standard InCHI:	"InChI=1S/C17H21NO3.BrH/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17;/h3-6,12,14,19H,7-10H2,1-2H3;1H/t12-,14-,17-;/m0./s1"
Standard InCHIKey:	QORVDGQLPPAFRS-XPSHAMGMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2560

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	83215
0.1-0.2	125888
0.2-0.3	2519
0.3-0.4	72
0.4-0.5	11
0.5-0.6	8
0.6-0.7	15
0.7-0.8	2
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	8

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
High Similarity	1.0	NPC139478
High Similarity	1.0	NPC607345
High Similarity	1.0	NPC611663
High Similarity	0.9821	NPC148014
High Similarity	0.9821	NPC320134
High Similarity	0.9821	NPC78359
High Similarity	0.9821	NPC605551
High Similarity	0.9821	NPC608469
High Similarity	0.875	NPC322079
Intermediate Similarity	0.7812	NPC40389
Intermediate Similarity	0.7576	NPC65490
Remote Similarity	0.6923	NPC91341
Remote Similarity	0.6923	NPC229023
Remote Similarity	0.6875	NPC226686
Remote Similarity	0.6875	NPC321801
Remote Similarity	0.6875	NPC284842
Remote Similarity	0.6567	NPC18402
Remote Similarity	0.6567	NPC596773
Remote Similarity	0.6567	NPC601602
Remote Similarity	0.6438	NPC144266
Remote Similarity	0.6438	NPC563805
Remote Similarity	0.6377	NPC577178
Remote Similarity	0.6269	NPC305985
Remote Similarity	0.6269	NPC325829
Remote Similarity	0.6269	NPC129603
Remote Similarity	0.6269	NPC56540
Remote Similarity	0.5775	NPC148057
Remote Similarity	0.5429	NPC486678
Remote Similarity	0.519	NPC522532
Remote Similarity	0.5139	NPC486683
Remote Similarity	0.5139	NPC493942
Remote Similarity	0.5135	NPC571320
Remote Similarity	0.5068	NPC293871
Remote Similarity	0.5068	NPC124433

Drug Structure

NPD2560 OpenBabel08211702172D 23 25 0 0 1 0 0 0 0 0999 V2000 2.1919 -0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 -5.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 -3.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 -4.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 -3.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5347 -2.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 -2.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 -1.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 -4.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 -1.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 -2.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3459 -4.0769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2871 -4.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7225 -4.0765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0993 -3.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 -4.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 -3.1389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3473 -1.4464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1573 -4.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -5.4817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 -4.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6937 0.0908 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.0893 -4.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 12 19 1 6 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 17 1 6 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 17 6 1 6 0 0 0 19 23 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	287.15
ALogP	-0.5627
MLogP	2.89
XLogP	1.062
HDA	2
HBD	1
Rotatable Bonds	4
TPSA	41.93
RO5 Violation	0