NPASS drugs

Drug Information

Drug ID:	NPD9510
Drug Name:	Pyridoxal
Molecular Formula:	C8H9NO3
Canonical SMILES:	O=Cc1c(CO)cnc(c1O)C
Standard InCHI:	InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
Standard InCHIKey:	RADKZDMFGJYCBB-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD9510

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	194
0.1-0.2	2459
0.2-0.3	10001
0.3-0.4	7517
0.4-0.5	8163
0.5-0.6	1818
0.6-0.7	678
0.7-0.8	48
0.8-0.85	1
0.85-0.9	8
0.9-0.95	0
0.95-1	3

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	NPC325705
High Similarity	1.0	NPC52831
High Similarity	0.9521	NPC36498
High Similarity	0.8938	NPC63562
High Similarity	0.8827	NPC269919
High Similarity	0.8827	NPC132680
High Similarity	0.872	NPC324203
High Similarity	0.872	NPC63338
High Similarity	0.872	NPC322976
High Similarity	0.8614	NPC263439

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD
DrugBank	DB00147
ChEMBL	CHEMBL102970
IUPHAR/BPS
PharmaGKB	PA164749166
KEGG Drug
PubChem CID
ChEBI	17310
CAS Number	66-72-8

Drug Properties

Molecular Weight	167.06
ALogP	-0.6619
MLogP	1.9
XLogP	-0.006
HDA	3
HBD	2
Rotatable Bonds	5
TPSA	70.42
RO5 Violation	0