N-(4-Aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide

Introduction

CAS No. :	262368-30-9	MDL No. :	MFCD12457658
Formula :	C14H22N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LBWNQLVDYPNHAV-UHFFFAOYSA-N
M.W :	262.35	Pubchem ID :	21927707
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.6
TPSA :	52.81 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) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	-0.27
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	4.79 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	18.2 mg/ml ; 0.0695 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	1.35 mg/ml ; 0.00516 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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