2,6-Pyridinedimethanol

Introduction

CAS No. :	1195-59-1	MDL No. :	MFCD00006351
Formula :	C7H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WWFMINHWJYHXHF-UHFFFAOYSA-N
M.W :	139.15	Pubchem ID :	70957
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.49
TPSA :	53.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	-0.85
Log Po/w (WLOGP) :	-0.24
Log Po/w (MLOGP) :	-0.66
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	0.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.48
Solubility :	46.2 mg/ml ; 0.332 mol/l
Class :	Very soluble
Log S (Ali) :	0.21
Solubility :	226.0 mg/ml ; 1.62 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	3.07 mg/ml ; 0.0221 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H318-H335	Packing Group:	N/A
GHS Pictogram:

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