NPASS drugs

Drug Information

Drug ID:	NPD226
Drug Name:	Phenylbutanoic Acid
Molecular Formula:	C10H12O2
Canonical SMILES:	OC(=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)
Standard InCHIKey:	OBKXEAXTFZPCHS-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD226

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	109
0.1-0.2	655
0.2-0.3	2014
0.3-0.4	7347
0.4-0.5	13277
0.5-0.6	5969
0.6-0.7	1217
0.7-0.8	254
0.8-0.85	33
0.85-0.9	9
0.9-0.95	5
0.95-1	1

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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9867	NPC127343
High Similarity	0.9487	NPC285773
High Similarity	0.9487	NPC44830
High Similarity	0.925	NPC95965
High Similarity	0.9146	NPC329064
High Similarity	0.9024	NPC322387
High Similarity	0.8765	NPC288903
High Similarity	0.8706	NPC70940
High Similarity	0.8706	NPC274455
High Similarity	0.8706	NPC86670

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

External Identifiers

TTD	DCL000929
DrugBank	DB02000
ChEMBL
IUPHAR/BPS	8480
PharmaGKB
KEGG Drug
PubChem CID	4775
ChEBI
CAS Number

Drug Properties

Molecular Weight	164.08
ALogP	-0.4306
MLogP	2.34
XLogP	4.218
HDA	2
HBD	1
Rotatable Bonds	5
TPSA	37.3
RO5 Violation	0