NPASS drugs

Drug Information

Drug ID:	NPD1304
Drug Name:
Molecular Formula:	C14H16N2O
Canonical SMILES:	COc1ccc2c(c1)c(c[nH]2)C1=CCNCC1
Standard InCHI:	InChI=1S/C14H16N2O/c1-17-11-2-3-14-12(8-11)13(9-16-14)10-4-6-15-7-5-10/h2-4,8-9,15-16H,5-7H2,1H3
Standard InCHIKey:	KRVMLPUDAOWOGN-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1304

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	439
0.1-0.2	3034
0.2-0.3	9569
0.3-0.4	6997
0.4-0.5	7236
0.5-0.6	1947
0.6-0.7	1068
0.7-0.8	529
0.8-0.85	44
0.85-0.9	20
0.9-0.95	3
0.95-1	4

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	0.9825	NPC76748
High Similarity	0.9767	NPC92111
High Similarity	0.9766	NPC296527
High Similarity	0.9655	NPC307963
High Similarity	0.936	NPC176127
High Similarity	0.9326	NPC251090
High Similarity	0.9227	NPC176538
High Similarity	0.8984	NPC476465
High Similarity	0.8983	NPC171171
High Similarity	0.8977	NPC204717

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DNC001651
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	108029
ChEBI
CAS Number

Drug Properties

Molecular Weight	228.13
ALogP	-0.3416
MLogP	2.67
XLogP	1.335
HDA	2
HBD	2
Rotatable Bonds	3
TPSA	37.05
RO5 Violation	0