1-Benzoylpiperidine-4-carboxylic acid

Introduction

CAS No. :	5274-99-7	MDL No. :	MFCD00040747
Formula :	C13H15NO3	Boiling Point :	No data available
Linear Structure Formula :	C6H5COC5H9NCO2H	InChI Key :	ZTGMNCCDDKBPML-UHFFFAOYSA-N
M.W :	233.26	Pubchem ID :	78935
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.14
TPSA :	57.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.41 mg/ml ; 0.00604 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	1.5 mg/ml ; 0.00641 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	1.4 mg/ml ; 0.00601 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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