NPASS drugs

Drug Information

Drug ID:	NPD1609
Drug Name:
Molecular Formula:	C15H14O3
Canonical SMILES:	O=C1C2=C(OC(CC2)(C)C)c2c(C1=O)cccc2
Standard InCHI:	InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
Standard InCHIKey:	QZPQTZZNNJUOLS-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1609

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	217
0.1-0.2	1201
0.2-0.3	2103
0.3-0.4	5566
0.4-0.5	8656
0.5-0.6	6872
0.6-0.7	5711
0.7-0.8	510
0.8-0.85	34
0.85-0.9	14
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC212415
High Similarity	0.9439	NPC196075
High Similarity	0.9259	NPC477411
High Similarity	0.9167	NPC13784
High Similarity	0.9091	NPC226093
High Similarity	0.9	NPC228936
High Similarity	0.8981	NPC291799
High Similarity	0.8919	NPC135730
High Similarity	0.8868	NPC209632
High Similarity	0.8796	NPC192577

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DCL000494
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3885
ChEBI
CAS Number

Drug Properties

Molecular Weight	242.09
ALogP	0.0558
MLogP	2.78
XLogP	3.196
HDA	3
HBD	0
Rotatable Bonds	2
TPSA	43.37
RO5 Violation	0