NPASS drugs

Drug Information

Drug ID:	NPD373
Drug Name:	Guanadrel Sulfate
Molecular Formula:	C10H19N3O2.H2O4S
Canonical SMILES:	OS(=O)(=O)O.NC(=N)NCC1COC2(O1)CCCCC2
Standard InCHI:	InChI=1S/C10H19N3O2.H2O4S/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10;1-5(2,3)4/h8H,1-7H2,(H4,11,12,13);(H2,1,2,3,4)
Standard InCHIKey:	MFSAPVOEKNVUEU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD373

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	40
0.1-0.2	13878
0.2-0.3	14662
0.3-0.4	1908
0.4-0.5	328
0.5-0.6	69
0.6-0.7	5
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	0.6329	NPC474467
Remote Similarity	0.6145	NPC100204
Remote Similarity	0.6145	NPC83248
Remote Similarity	0.604	NPC121479
Remote Similarity	0.604	NPC57436
Remote Similarity	0.593	NPC165119
Remote Similarity	0.5765	NPC70574
Remote Similarity	0.5758	NPC239705
Remote Similarity	0.5758	NPC314398
Remote Similarity	0.5758	NPC314413
Remote Similarity	0.57	NPC189854
Remote Similarity	0.57	NPC62845
Remote Similarity	0.57	NPC322449
Remote Similarity	0.57	NPC92874
Remote Similarity	0.57	NPC166242
Remote Similarity	0.5667	NPC306838
Remote Similarity	0.5647	NPC98750
Remote Similarity	0.5644	NPC325900
Remote Similarity	0.5644	NPC10897
Remote Similarity	0.5632	NPC271772
Remote Similarity	0.5632	NPC36927

Drug Structure

NPD373 OpenBabel08201723122D 26 26 0 0 1 0 0 0 0 0999 V2000 7.9739 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9739 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1078 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1078 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2418 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 -2.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6591 -2.3364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0823 -2.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2418 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 -2.0228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -3.7454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -3.0409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1373 -2.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3283 -1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4739 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4739 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4739 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4739 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4739 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 -1.9183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.6409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 -4.6589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -3.9544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3399 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9739 -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 10 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 19 20 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	213.15
ALogP	-2.2249
MLogP	2.01
XLogP	1.223
HDA	5
HBD	3
Rotatable Bonds	4
TPSA	80.36
RO5 Violation	0