Methyl 1-methylpiperazine-2-carboxylate

Introduction

CAS No. :	405513-08-8	MDL No. :	MFCD09029213
Formula :	C7H14N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJZSEVGWLANZJK-UHFFFAOYSA-N
M.W :	158.20	Pubchem ID :	18404484
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.46
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	-0.44
Log Po/w (WLOGP) :	-1.7
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	-0.11
Consensus Log Po/w :	-0.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.41
Solubility :	61.3 mg/ml ; 0.388 mol/l
Class :	Very soluble
Log S (Ali) :	0.03
Solubility :	170.0 mg/ml ; 1.08 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	39.9 mg/ml ; 0.252 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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