1-(2-Chlorobenzoyl)piperidine-4-carboxylic acid

Introduction

CAS No. :	352673-16-6	MDL No. :	MFCD02070180
Formula :	C13H14ClNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WCERMHZIGNICHV-UHFFFAOYSA-N
M.W :	267.71	Pubchem ID :	778084
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
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 :	72.15
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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.435 mg/ml ; 0.00162 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.419 mg/ml ; 0.00157 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.395 mg/ml ; 0.00148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.01

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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