(2-Methoxypyrimidin-5-yl)methanol

Introduction

CAS No. :	1158735-09-1	MDL No. :	MFCD11840201
Formula :	C6H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IODFRBRMTPERTB-UHFFFAOYSA-N
M.W :	140.14	Pubchem ID :	53926503
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.65
TPSA :	55.24 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) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	-0.38
Log Po/w (WLOGP) :	-0.17
Log Po/w (MLOGP) :	-0.79
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	23.2 mg/ml ; 0.165 mol/l
Class :	Very soluble
Log S (Ali) :	-0.32
Solubility :	67.6 mg/ml ; 0.482 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.58
Solubility :	3.66 mg/ml ; 0.0261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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