NPASS drugs

Drug Information

Drug ID:	NPD9256
Drug Name:	Ammonium Benzoate
Molecular Formula:	C7H6O2.H3N
Canonical SMILES:	OC(=O)c1ccccc1.N
Standard InCHI:	"InChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3"
Standard InCHIKey:	VWSRWGFGAAKTQG-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9256

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	186447
0.1-0.2	23108
0.2-0.3	1784
0.3-0.4	305
0.4-0.5	69
0.5-0.6	14
0.6-0.7	1
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	2
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
High Similarity	0.9412	NPC62765
High Similarity	0.9412	NPC612024
Intermediate Similarity	0.7222	NPC61944
Remote Similarity	0.65	NPC215964
Remote Similarity	0.5909	NPC228435
Remote Similarity	0.5833	NPC29883
Remote Similarity	0.5833	NPC605934
Remote Similarity	0.56	NPC100551
Remote Similarity	0.56	NPC611843
Remote Similarity	0.5417	NPC29884
Remote Similarity	0.5417	NPC150323
Remote Similarity	0.5417	NPC608486
Remote Similarity	0.5385	NPC304873
Remote Similarity	0.5385	NPC187913
Remote Similarity	0.52	NPC184658
Remote Similarity	0.52	NPC20045
Remote Similarity	0.52	NPC253423
Remote Similarity	0.5172	NPC576785

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	122.04
ALogP	-0.2398
MLogP	2.01
XLogP	2.666
HDA	2
HBD	1
Rotatable Bonds	2
TPSA	37.3
RO5 Violation	0