NPASS drugs

Drug Information

Drug ID:	NPD769
Drug Name:	Clofibrate
Molecular Formula:	C12H15ClO3
Canonical SMILES:	CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C
Standard InCHI:	InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3
Standard InCHIKey:	KNHUKKLJHYUCFP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD769

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	183
0.1-0.2	1867
0.2-0.3	7093
0.3-0.4	7640
0.4-0.5	5191
0.5-0.6	8121
0.6-0.7	756
0.7-0.8	35
0.8-0.85	2
0.85-0.9	1
0.9-0.95	1
0.95-1	0

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	0.9018	NPC161768
High Similarity	0.8609	NPC204617
Intermediate Similarity	0.8318	NPC132725
Intermediate Similarity	0.8108	NPC17537
Intermediate Similarity	0.7544	NPC283546
Intermediate Similarity	0.752	NPC151237
Intermediate Similarity	0.75	NPC318429
Intermediate Similarity	0.7481	NPC66643
Intermediate Similarity	0.7478	NPC128730
Intermediate Similarity	0.7478	NPC473855

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DAP000262
DrugBank	DB00636
ChEMBL	CHEMBL565
IUPHAR/BPS	2667
PharmaGKB	PA449045
KEGG Drug	D00279
PubChem CID	2796
ChEBI	3750
CAS Number	637-07-0

Drug Properties

Molecular Weight	242.07
ALogP	1.4459
MLogP	2.34
XLogP	3.21
HDA	2
HBD	0
Rotatable Bonds	9
TPSA	35.53
RO5 Violation	0