4-(4-Methoxyphenyl)pyrimidin-2-amine

Introduction

CAS No. :	99844-02-7	MDL No. :	MFCD00665912
Formula :	C11H11N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GHSMJZASRNAUBJ-UHFFFAOYSA-N
M.W :	201.23	Pubchem ID :	2735362
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.36
TPSA :	61.03 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.657 mg/ml ; 0.00326 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.841 mg/ml ; 0.00418 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0229 mg/ml ; 0.000114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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