NPASS drugs

Drug Information

Drug ID:	NPD1270
Drug Name:	Metyrapone
Molecular Formula:	C14H14N2O
Canonical SMILES:	O=C(C(c1cccnc1)(C)C)c1cccnc1
Standard InCHI:	InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3
Standard InCHIKey:	FJLBFSROUSIWMA-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1270

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	320
0.1-0.2	2665
0.2-0.3	11024
0.3-0.4	12306
0.4-0.5	2262
0.5-0.6	1333
0.6-0.7	821
0.7-0.8	143
0.8-0.85	12
0.85-0.9	4
0.9-0.95	0
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	0.86	NPC70406
High Similarity	0.8523	NPC105811
High Similarity	0.8516	NPC265100
High Similarity	0.8514	NPC467188
Intermediate Similarity	0.8421	NPC251391
Intermediate Similarity	0.8411	NPC313889
Intermediate Similarity	0.8239	NPC70949
Intermediate Similarity	0.8239	NPC471589
Intermediate Similarity	0.8224	NPC123906
Intermediate Similarity	0.8205	NPC80681

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DAP000424
DrugBank	DB01011
ChEMBL	CHEMBL934
IUPHAR/BPS	5224
PharmaGKB	PA450486
KEGG Drug	D00410
PubChem CID	4174
ChEBI	44241
CAS Number	54-36-4

Drug Properties

Molecular Weight	226.11
ALogP	0.6504
MLogP	2.67
XLogP	2.105
HDA	3
HBD	0
Rotatable Bonds	5
TPSA	42.85
RO5 Violation	0