(2-(2-Methoxyphenyl)pyrimidin-4-yl)methanol

Introduction

CAS No. :	1339058-28-4	MDL No. :	MFCD16866649
Formula :	C12H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZLQJFZUDUHSAHM-UHFFFAOYSA-N
M.W :	216.24	Pubchem ID :	62748662
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.09
TPSA :	55.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.49 mg/ml ; 0.0069 mol/l
Class :	Soluble
Log S (Ali) :	-1.74
Solubility :	3.95 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0159 mg/ml ; 0.0000735 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

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

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