2-(4-Methyl-2-phenyl-1-piperazinyl)-3-pyridinemethanol

Introduction

CAS No. :	61337-89-1	MDL No. :	MFCD08063948
Formula :	C17H21N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PYZPABZGIRHQTA-UHFFFAOYSA-N
M.W :	283.37	Pubchem ID :	10221435
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.11
TPSA :	39.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.333 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (Ali) :	-2.21
Solubility :	1.75 mg/ml ; 0.00618 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.014 mg/ml ; 0.0000494 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.78

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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