2-(4-(4-Nitrophenyl)piperazin-1-yl)ethanol

Introduction

CAS No. :	5521-38-0	MDL No. :	MFCD00511837
Formula :	C12H17N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WVNPWSRYQDRSIS-UHFFFAOYSA-N
M.W :	251.28	Pubchem ID :	2763936
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.49
TPSA :	72.53 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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	-0.97
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	2.45 mg/ml ; 0.00976 mol/l
Class :	Soluble
Log S (Ali) :	-2.11
Solubility :	1.94 mg/ml ; 0.00773 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	3.99 mg/ml ; 0.0159 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

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

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