(4-Aminophenyl)(4-methylpiperazin-1-yl)methanone

Introduction

CAS No. :	55121-99-8	MDL No. :	MFCD00973892
Formula :	C12H17N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WTBSUAXLZLAHPE-UHFFFAOYSA-N
M.W :	219.28	Pubchem ID :	231408
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.78
TPSA :	49.57 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) :	-7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	-0.33
Log Po/w (WLOGP) :	-0.1
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	16.0 mg/ml ; 0.0729 mol/l
Class :	Very soluble
Log S (Ali) :	-0.25
Solubility :	123.0 mg/ml ; 0.563 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.51 mg/ml ; 0.00687 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

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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