106261-48-7|4-((4-Methylpiperazin-1-yl)methyl)benzoic acid

Introduction

CAS No. :	106261-48-7	MDL No. :	MFCD01632530
Formula :	C13H18N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZJUXJQSYXBYFFO-UHFFFAOYSA-N
M.W :	234.29	Pubchem ID :	4769782
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
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 :	73.91
TPSA :	43.78 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) :	-8.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	-1.18
Log Po/w (WLOGP) :	0.22
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.61
Solubility :	57.2 mg/ml ; 0.244 mol/l
Class :	Very soluble
Log S (Ali) :	0.75
Solubility :	1330.0 mg/ml ; 5.67 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	1.04 mg/ml ; 0.00445 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

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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