NPASS drugs

Drug Information

Drug ID:	NPD9727
Drug Name:	Methenamine Hippurate
Molecular Formula:	C9H9NO3.C6H12N4
Canonical SMILES:	C1N2CN3CN1CN(C2)C3.OC(=NCC(=O)O)c1ccccc1
Standard InCHI:	"InChI=1S/C9H9NO3.C6H12N4/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;1-7-2-9-4-8(1)5-10(3-7)6-9/h1-5H,6H2,(H,10,13)(H,11,12);1-6H2"
Standard InCHIKey:	ROAIXOJGRFKICW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9727

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	166311
0.1-0.2	44173
0.2-0.3	1198
0.3-0.4	49
0.4-0.5	4
0.5-0.6	2
0.6-0.7	0
0.7-0.8	0
0.8-0.85	2
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
Intermediate Similarity	0.8	NPC3371
Intermediate Similarity	0.8	NPC274032
Remote Similarity	0.5682	NPC163674
Remote Similarity	0.5476	NPC318154

Drug Structure

NPD9727 OpenBabel08211713452D 25 27 0 0 1 0 0 0 0 0999 V2000 1.3695 -5.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 -5.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2378 -5.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 -4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2378 -4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 -2.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 -3.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9743 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 -2.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2378 -2.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8425 -2.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9743 -1.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 -2.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6252 -1.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2494 -1.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8451 -1.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2186 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4433 -2.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4122 -2.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 -0.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.6252 -2.1114 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2494 -2.5216 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.8451 -2.0421 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8425 -0.5013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 -1.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 7 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 3 0 0 0 9 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 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	140.11
ALogP	0.0858
MLogP	1.68
XLogP	-0.186
HDA	4
HBD	0
Rotatable Bonds	0
TPSA	12.96
RO5 Violation	0