NPASS drugs

Drug Information

Drug ID:	NPD749
Drug Name:
Molecular Formula:	C12H14N2O2
Canonical SMILES:	OC(=O)C(Cc1c[nH]c2c1cccc2)(N)C
Standard InCHI:	InChI=1S/C12H14N2O2/c1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,14H,6,13H2,1H3,(H,15,16)
Standard InCHIKey:	ZTTWHZHBPDYSQB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD749

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	201
0.1-0.2	1675
0.2-0.3	10011
0.3-0.4	13762
0.4-0.5	2189
0.5-0.6	1284
0.6-0.7	1108
0.7-0.8	521
0.8-0.85	80
0.85-0.9	43
0.9-0.95	8
0.95-1	8

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	0.9873	NPC267885
High Similarity	0.981	NPC203468
High Similarity	0.981	NPC149155
High Similarity	0.981	NPC110500
High Similarity	0.975	NPC248041
High Similarity	0.975	NPC126709
High Similarity	0.9682	NPC78020
High Similarity	0.9627	NPC283219
High Similarity	0.9444	NPC145885
High Similarity	0.9444	NPC14113

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DIB014020
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	95438
ChEBI
CAS Number

Drug Properties

Molecular Weight	218.11
ALogP	-0.9343
MLogP	2.34
XLogP	-0.85
HDA	4
HBD	3
Rotatable Bonds	6
TPSA	79.11
RO5 Violation	0