2-Methoxy-4-(4-methylpiperazin-1-yl)aniline

Introduction

CAS No. :	122833-04-9	MDL No. :	MFCD11848954
Formula :	C12H19N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LUYPGLRYFIVYTH-UHFFFAOYSA-N
M.W :	221.30	Pubchem ID :	20136253
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.6
TPSA :	41.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	0.28
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.83 mg/ml ; 0.00828 mol/l
Class :	Soluble
Log S (Ali) :	-1.62
Solubility :	5.3 mg/ml ; 0.0239 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	1.0 mg/ml ; 0.00454 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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