2,6-Dimethylpyrimidin-4-ol

Introduction

CAS No. :	6622-92-0	MDL No. :	MFCD00006105
Formula :	C6H8N2O	Boiling Point :	No data available
Linear Structure Formula :	C4HN2(OH)(CH3)2	InChI Key :	UQFHLJKWYIJISA-UHFFFAOYSA-N
M.W :	124.14	Pubchem ID :	135408640
Synonyms :		Chemical Name :	2,6-Dimethylpyrimidin-4-ol

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.99
TPSA :	46.01 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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	-0.21
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	13.3 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (Ali) :	-0.3
Solubility :	62.3 mg/ml ; 0.502 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	1.93 mg/ml ; 0.0156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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

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