NPASS drugs

Drug Information

Drug ID:	NPD9383
Drug Name:	Pyridoxine
Molecular Formula:	C8H11NO3
Canonical SMILES:	OCc1c(CO)cnc(c1O)C
Standard InCHI:	InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
Standard InCHIKey:	LXNHXLLTXMVWPM-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9383

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	210
0.1-0.2	2784
0.2-0.3	9793
0.3-0.4	10683
0.4-0.5	4819
0.5-0.6	1897
0.6-0.7	612
0.7-0.8	79
0.8-0.85	2
0.85-0.9	2
0.9-0.95	2
0.95-1	7

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	NPC132680
High Similarity	1.0	NPC269919
High Similarity	0.9862	NPC63562
High Similarity	0.9732	NPC263439
High Similarity	0.9597	NPC324203
High Similarity	0.9597	NPC322976
High Similarity	0.9597	NPC63338
High Similarity	0.9342	NPC211187
High Similarity	0.9103	NPC256828
High Similarity	0.8827	NPC325705

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DAP000869; DIB005117; DCL001024
DrugBank	DB00165
ChEMBL	CHEMBL1364
IUPHAR/BPS
PharmaGKB	PA451897
KEGG Drug
PubChem CID	6019; 1054
ChEBI	16709
CAS Number	65-23-6

Drug Properties

Molecular Weight	169.07
ALogP	-0.9182
MLogP	1.9
XLogP	-0.677
HDA	3
HBD	3
Rotatable Bonds	6
TPSA	73.58
RO5 Violation	0