4-((4-(Aminomethyl)benzyl)oxy)-6-chloropyrimidin-2-amine

Introduction

CAS No. :	913817-45-5	MDL No. :	MFCD31568523
Formula :	C12H13ClN4O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WFXBBTCFFCOXFA-UHFFFAOYSA-N
M.W :	264.71	Pubchem ID :	86632761
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.1
TPSA :	87.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.611 mg/ml ; 0.00231 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.33 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00635 mg/ml ; 0.000024 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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