84449-80-9 4-[2-(1-Piperidyl)ethoxy]benzoic Acid Hydrochloride

Introduction

CAS No. :	84449-80-9	MDL No. :	MFCD06657755
Formula :	C14H20ClNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CMVTYSMYHSVDIU-UHFFFAOYSA-N
M.W :	285.77	Pubchem ID :	5743835
Synonyms :		Chemical Name :	4-[2-(1-Piperidyl)ethoxy]benzoic Acid Hydrochloride

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.4
TPSA :	49.77 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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	2.65 mg/ml ; 0.00929 mol/l
Class :	Soluble
Log S (Ali) :	-1.45
Solubility :	10.2 mg/ml ; 0.0357 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.254 mg/ml ; 0.000889 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.8

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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