Methyl 2-(4-(2-(piperidin-1-yl)ethoxy)benzoyl)benzoate hydrochloride

Introduction

CAS No. :	1248-42-6	MDL No. :	MFCD01661944
Formula :	C22H26ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZRFIFDFEDPJBII-UHFFFAOYSA-N
M.W :	403.90	Pubchem ID :	121097
Synonyms :	Pitofenone (hydrochloride);Pitofenone hydrochloride	Chemical Name :	Methyl 2-(4-(2-(piperidin-1-yl)ethoxy)benzoyl)benzoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	114.59
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.35
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.87
Solubility :	0.0054 mg/ml ; 0.0000134 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.24
Solubility :	0.00234 mg/ml ; 0.00000578 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.16
Solubility :	0.000278 mg/ml ; 0.000000689 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.89

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P281-P305+P351+P338	UN#:	2811
Hazard Statements:	H302-H315-H319-H335-H360	Packing Group:	Ⅲ
GHS Pictogram:

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