NPASS drugs

Drug Information

Drug ID:	NPD173
Drug Name:
Molecular Formula:	C10H11N
Canonical SMILES:	N#CCCCc1ccccc1
Standard InCHI:	InChI=1S/C10H11N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8H2
Standard InCHIKey:	ICMVGKQFVMTRLB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD173

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	233
0.1-0.2	3129
0.2-0.3	10529
0.3-0.4	12472
0.4-0.5	3464
0.5-0.6	764
0.6-0.7	189
0.7-0.8	78
0.8-0.85	22
0.85-0.9	8
0.9-0.95	1
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9833	NPC50266
High Similarity	0.9077	NPC200936
High Similarity	0.8833	NPC198841
High Similarity	0.8689	NPC120441
High Similarity	0.8689	NPC212114
High Similarity	0.8689	NPC65873
High Similarity	0.8689	NPC300345
High Similarity	0.8667	NPC149436
High Similarity	0.8571	NPC110264
High Similarity	0.8525	NPC269586

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

External Identifiers

TTD	DIB016653
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	74897
ChEBI
CAS Number

Drug Properties

Molecular Weight	145.09
ALogP	-0.1561
MLogP	2.45
XLogP	4.329
HDA	1
HBD	0
Rotatable Bonds	3
TPSA	23.79
RO5 Violation	0