106261-49-8|4-[(4-Methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride

Introduction

CAS No. :	106261-49-8	MDL No. :	MFCD07772867
Formula :	C13H20Cl2N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ISHROKOWRJDOSN-UHFFFAOYSA-N
M.W :	307.22	Pubchem ID :	10335346
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.84
TPSA :	43.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	2.77 mg/ml ; 0.00902 mol/l
Class :	Soluble
Log S (Ali) :	-0.91
Solubility :	38.1 mg/ml ; 0.124 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	1.37 mg/ml ; 0.00445 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.68

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

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