NPASS drugs

Drug Information

Drug ID:	NPD58
Drug Name:	Acamprosate Calcium
Molecular Formula:	2C5H11NO4S.Ca
Canonical SMILES:	CC(=NCCCS(=O)(=O)O)O.[O-]C(=NCCCS(=O)(=O)[O-])C.[Ca+2]
Standard InCHI:	InChI=1S/2C5H11NO4S.Ca/c21-5(7)6-3-2-4-11(8,9)10;/h22-4H2,1H3,(H,6,7)(H,8,9,10);/q;;+2/p-2
Standard InCHIKey:	BUVGWDNTAWHSKI-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD58

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	6620
0.1-0.2	21518
0.2-0.3	2112
0.3-0.4	488
0.4-0.5	123
0.5-0.6	21
0.6-0.7	8
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 Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6512	NPC180872
Remote Similarity	0.6122	NPC248970
Remote Similarity	0.6122	NPC306238
Remote Similarity	0.6087	NPC145077
Remote Similarity	0.6047	NPC171713
Remote Similarity	0.6047	NPC292366
Remote Similarity	0.6047	NPC105023
Remote Similarity	0.6	NPC282097
Remote Similarity	0.5854	NPC300059
Remote Similarity	0.5778	NPC140734
Remote Similarity	0.561	NPC322658

Drug Structure

NPD58 OpenBabel08201723032D 25 22 0 0 0 0 0 0 0 0999 V2000 11.0000 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -2.3660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5000 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 -3.2297 0.0000 Ca 0 2 0 0 0 15 0 0 0 0 0 0 2.5000 -3.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 3 0 0 0 5 7 1 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 10 11 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 3 0 0 0 16 18 1 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 21 22 2 0 0 0 0 M CHG 3 7 -1 8 -1 23 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	181.04
ALogP	-1.1022
MLogP	1.35
XLogP	-0.626
HDA	5
HBD	2
Rotatable Bonds	7
TPSA	95.34
RO5 Violation	0