NPASS drugs

Drug Information

Drug ID:	NPD227
Drug Name:	"sodium phenylbutyrate, Ucyclyd"
Molecular Formula:	C10H12O2
Canonical SMILES:	[O-]C(=O)CCCc1ccccc1
Standard InCHI:	"InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)/p-1"
Standard InCHIKey:	OBKXEAXTFZPCHS-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD227

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	143136
0.1-0.2	64491
0.2-0.3	3738
0.3-0.4	326
0.4-0.5	46
0.5-0.6	1
0.6-0.7	2
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6061	NPC576312
Remote Similarity	0.6061	NPC599840
Remote Similarity	0.5806	NPC127341

Drug Structure

External Identifiers

TTD	DIB012588
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	163.08
ALogP	-1.1084
MLogP	2.34
XLogP	3.737
HDA	2
HBD	0
Rotatable Bonds	5
TPSA	40.13
RO5 Violation	0