4-(Piperidin-4-yl)benzoic acid hydrochloride

Introduction

CAS No. :	149353-84-4	MDL No. :	MFCD08460726
Formula :	C12H16ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VVWYZHFWAUQTKI-UHFFFAOYSA-N
M.W :	241.71	Pubchem ID :	19381764
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.16
TPSA :	49.33 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) :	-7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	7.06 mg/ml ; 0.0292 mol/l
Class :	Very soluble
Log S (Ali) :	-0.67
Solubility :	51.7 mg/ml ; 0.214 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.25 mg/ml ; 0.00103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

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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