NPASS drugs

Drug Information

Drug ID:	NPD9099
Drug Name:
Molecular Formula:	C6H7N
Canonical SMILES:	Cc1ccccn1
Standard InCHI:	InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3
Standard InCHIKey:	BSKHPKMHTQYZBB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9099

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	2125
0.1-0.2	11603
0.2-0.3	11796
0.3-0.4	2635
0.4-0.5	1359
0.5-0.6	919
0.6-0.7	340
0.7-0.8	93
0.8-0.85	14
0.85-0.9	3
0.9-0.95	2
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	NPC231655
High Similarity	0.94	NPC83987
High Similarity	0.9048	NPC76540
High Similarity	0.8972	NPC27802
High Similarity	0.8824	NPC213774
High Similarity	0.8559	NPC473901
Intermediate Similarity	0.8468	NPC235843
Intermediate Similarity	0.8462	NPC46358
Intermediate Similarity	0.8291	NPC182570
Intermediate Similarity	0.8291	NPC265605

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DNCL002618
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	177358
ChEBI
CAS Number

Drug Properties

Molecular Weight	93.06
ALogP	0.4395
MLogP	2.01
XLogP	1.897
HDA	1
HBD	0
Rotatable Bonds	1
TPSA	12.89
RO5 Violation	0