4,6-Dimethylpyrimidin-2-ol hydrochloride

Introduction

CAS No. :	34289-60-6	MDL No. :	MFCD00035312
Formula :	C6H9ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IFXXETYYSLJRNF-UHFFFAOYSA-N
M.W :	160.60	Pubchem ID :	12343166
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	40.95
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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.629 mg/ml ; 0.00391 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	0.677 mg/ml ; 0.00422 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.5 mg/ml ; 0.0156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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