1-(4-Chloropicolinoyl)piperidine-4-carboxylic acid

Introduction

CAS No. :	1153769-18-6	MDL No. :	MFCD12094724
Formula :	C12H13ClN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	268.70	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.95
TPSA :	70.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	1.15 mg/ml ; 0.00429 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	1.15 mg/ml ; 0.00426 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	0.936 mg/ml ; 0.00348 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.24

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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