2,6-Dimethylpyridin-4-ol

Introduction

CAS No. :	13603-44-6	MDL No. :	MFCD00956021
Formula :	C7H9NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PRAFLUMTYHBEHE-UHFFFAOYSA-N
M.W :	123.15	Pubchem ID :	83609
Synonyms :		Chemical Name :	2,6-Dimethylpyridin-4-ol

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.99
TPSA :	32.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	2.71 mg/ml ; 0.022 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	8.43 mg/ml ; 0.0684 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.269 mg/ml ; 0.00218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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