(R)-2,2-Dimethyl-1-(3-methylpiperazin-1-yl)propan-1-one

Introduction

CAS No. :	909409-91-2	MDL No. :	MFCD08458967
Formula :	C10H20N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCVMVRBLFPBDIN-MRVPVSSYSA-N
M.W :	184.28	Pubchem ID :	24728865
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.54
TPSA :	32.34 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	7.05 mg/ml ; 0.0382 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	12.6 mg/ml ; 0.0685 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	3.74 mg/ml ; 0.0203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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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