NPASS drugs

Drug Information

Drug ID:	NPD395
Drug Name:	Guanethidine Monosulfate
Molecular Formula:	C10H22N4.H2O4S
Canonical SMILES:	OS(=O)(=O)O.NC(=N)NCCN1CCCCCCC1
Standard InCHI:	InChI=1S/C10H22N4.H2O4S/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h1-9H2,(H4,11,12,13);(H2,1,2,3,4)
Standard InCHIKey:	YUFWAVFNITUSHI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD395

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	13907
0.1-0.2	14435
0.2-0.3	2049
0.3-0.4	407
0.4-0.5	64
0.5-0.6	21
0.6-0.7	4
0.7-0.8	3
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
Intermediate Similarity	0.7778	NPC270319
Intermediate Similarity	0.7609	NPC240230
Intermediate Similarity	0.7111	NPC163099
Remote Similarity	0.6596	NPC74599
Remote Similarity	0.6327	NPC326791
Remote Similarity	0.6087	NPC320889
Remote Similarity	0.6071	NPC32934
Remote Similarity	0.587	NPC95589
Remote Similarity	0.5778	NPC152949
Remote Similarity	0.569	NPC110136
Remote Similarity	0.5686	NPC473035

Drug Structure

NPD395 OpenBabel08201723122D 25 24 0 0 0 0 0 0 0 0999 V2000 4.2483 -7.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 -6.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 -7.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 -5.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -6.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 -3.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2483 -4.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -5.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8656 -4.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1002 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -2.3478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 -1.2934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 -3.0106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 -4.9889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4554 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4554 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4554 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4554 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 -1.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3263 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7261 -1.1628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.8801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3214 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9554 -1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 14 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 18 19 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	198.18
ALogP	-1.8499
MLogP	2.12
XLogP	1.461
HDA	4
HBD	3
Rotatable Bonds	5
TPSA	65.14
RO5 Violation	0