4,4'-(6-Chloropyrimidine-2,4-diyl)dimorpholine

Introduction

CAS No. :	10244-24-3	MDL No. :	MFCD01873150
Formula :	C12H17ClN4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KIWUTYCMQNZUPX-UHFFFAOYSA-N
M.W :	284.74	Pubchem ID :	686334
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.5
TPSA :	50.72 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	0.04
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.812 mg/ml ; 0.00285 mol/l
Class :	Soluble
Log S (Ali) :	-2.0
Solubility :	2.87 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.64
Solubility :	0.658 mg/ml ; 0.00231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.71

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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