4-(4-(4-Methoxyphenyl)piperazin-1-yl)aniline

Introduction

CAS No. :	74852-62-3	MDL No. :	MFCD02071496
Formula :	C17H21N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXEGSRKPIUDPQT-UHFFFAOYSA-N
M.W :	283.37	Pubchem ID :	154406
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.84
TPSA :	41.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0609 mg/ml ; 0.000215 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0965 mg/ml ; 0.00034 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.46
Solubility :	0.0098 mg/ml ; 0.0000346 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	3.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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