(3-(4-Methylpiperazin-1-yl)phenyl)methanol

Introduction

CAS No. :	123987-13-3	MDL No. :	MFCD09757582
Formula :	C12H18N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WUTDMUUJMMFJMQ-UHFFFAOYSA-N
M.W :	206.28	Pubchem ID :	46779098
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.83
TPSA :	26.71 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	2.63 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	15.7 mg/ml ; 0.0761 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.817 mg/ml ; 0.00396 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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