2-Methoxypyrimidine

Introduction

CAS No. :	931-63-5	MDL No. :	MFCD00234104
Formula :	C5H6N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YLZYSVYZMDJYOT-UHFFFAOYSA-N
M.W :	110.11	Pubchem ID :	136730
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.52
TPSA :	35.01 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	7.68 mg/ml ; 0.0697 mol/l
Class :	Very soluble
Log S (Ali) :	-0.53
Solubility :	32.9 mg/ml ; 0.298 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	2.11 mg/ml ; 0.0192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501	UN#:	N/A
Hazard Statements:	H319-H302	Packing Group:	N/A
GHS Pictogram:

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