NPASS drugs

Drug Information

Drug ID:	NPD254
Drug Name:	Phenacetin
Molecular Formula:	C10H13NO2
Canonical SMILES:	CCOc1ccc(cc1)N=C(O)C
Standard InCHI:	InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)
Standard InCHIKey:	CPJSUEIXXCENMM-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD254

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	2540
0.2-0.3	9737
0.3-0.4	3266
0.4-0.5	10665
0.5-0.6	4225
0.6-0.7	306
0.7-0.8	36
0.8-0.85	3
0.85-0.9	2
0.9-0.95	0
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9633	NPC264782
High Similarity	0.8595	NPC315632
High Similarity	0.8571	NPC76327
Intermediate Similarity	0.8189	NPC473987
Intermediate Similarity	0.8015	NPC473769
Intermediate Similarity	0.8	NPC297584
Intermediate Similarity	0.7949	NPC255721
Intermediate Similarity	0.7881	NPC9336
Intermediate Similarity	0.7881	NPC226914
Intermediate Similarity	0.7652	NPC208022

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DNC001117
DrugBank	DB03783
ChEMBL	CHEMBL16073
IUPHAR/BPS	7402
PharmaGKB	PA450897
KEGG Drug	D00569
PubChem CID	4754
ChEBI	8050
CAS Number	62-44-2

Drug Properties

Molecular Weight	179.09
ALogP	0.1269
MLogP	2.23
XLogP	2.608
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	41.82
RO5 Violation	0