4-(Piperazin-1-yl)phenol

Introduction

CAS No. :	56621-48-8	MDL No. :	MFCD00066156
Formula :	C10H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GPEOAEVZTOQXLG-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	92467
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.82
TPSA :	35.5 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	0.04
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.26 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	12.7 mg/ml ; 0.0712 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	0.859 mg/ml ; 0.00482 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3259
Hazard Statements:	H314-H302+H312	Packing Group:	Ⅲ
GHS Pictogram:

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