2-(4-Ethylpiperazin-1-ylmethyl)benzoic acid

Introduction

CAS No. :	914349-54-5	MDL No. :	MFCD06797778
Formula :	C14H20N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LMGWAELHZKYHGQ-UHFFFAOYSA-N
M.W :	248.32	Pubchem ID :	20993518
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 :	78.72
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) :	-8.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	-0.82
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	35.4 mg/ml ; 0.143 mol/l
Class :	Very soluble
Log S (Ali) :	0.38
Solubility :	596.0 mg/ml ; 2.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.437 mg/ml ; 0.00176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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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