Methyl 3-(piperidin-4-yl)benzoate hydrochloride

Introduction

CAS No. :	726185-54-2	MDL No. :	MFCD02179142
Formula :	C13H18ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CTBDUSKBEWVQOC-UHFFFAOYSA-N
M.W :	255.75	Pubchem ID :	44607825
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.48
TPSA :	38.33 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) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.32
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0672 mg/ml ; 0.000263 mol/l
Class :	Soluble
Log S (Ali) :	-3.8
Solubility :	0.0404 mg/ml ; 0.000158 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0522 mg/ml ; 0.000204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.71

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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