NPASS drugs

Drug Information

Drug ID:	NPD968
Drug Name:	Monobenzone
Molecular Formula:	C13H12O2
Canonical SMILES:	Oc1ccc(cc1)OCc1ccccc1
Standard InCHI:	InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2
Standard InCHIKey:	VYQNWZOUAUKGHI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD968

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	188
0.1-0.2	1198
0.2-0.3	3517
0.3-0.4	9935
0.4-0.5	2907
0.5-0.6	4884
0.6-0.7	6403
0.7-0.8	1747
0.8-0.85	93
0.85-0.9	16
0.9-0.95	2
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	0.9327	NPC266932
High Similarity	0.9159	NPC301321
High Similarity	0.875	NPC8302
High Similarity	0.8727	NPC154256
High Similarity	0.8727	NPC290470
High Similarity	0.8704	NPC474920
High Similarity	0.8679	NPC169450
High Similarity	0.8667	NPC113457
High Similarity	0.8654	NPC108875
High Similarity	0.8654	NPC12987

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DAP000830
DrugBank	DB00600
ChEMBL	CHEMBL1388
IUPHAR/BPS	6830
PharmaGKB	PA164764582
KEGG Drug	D05072
PubChem CID	7638
ChEBI	34380
CAS Number	103-16-2

Drug Properties

Molecular Weight	200.08
ALogP	-0.6028
MLogP	2.67
XLogP	4.297
HDA	0
HBD	1
Rotatable Bonds	4
TPSA	29.46
RO5 Violation	0