5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine

Introduction

CAS No. :	870483-87-7	MDL No. :	MFCD12024701
Formula :	C20H22N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYQAUKPBNJWPIE-UHFFFAOYSA-N
M.W :	366.41	Pubchem ID :	11617559
Synonyms :		Chemical Name :	5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	104.26
TPSA :	105.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0581 mg/ml ; 0.000158 mol/l
Class :	Soluble
Log S (Ali) :	-4.5
Solubility :	0.0117 mg/ml ; 0.0000319 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.72
Solubility :	0.0000693 mg/ml ; 0.000000189 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

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

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