Methyl 2-(4-(pyrimidin-2-yl)piperazin-1-yl)acetate

Introduction

CAS No. :	896213-29-9	MDL No. :	MFCD05071221
Formula :	C11H16N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKIKANDKOLNBGH-UHFFFAOYSA-N
M.W :	236.27	Pubchem ID :	6464504
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.19
TPSA :	58.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	-0.99
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	6.69 mg/ml ; 0.0283 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	15.4 mg/ml ; 0.0652 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	2.82 mg/ml ; 0.0119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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