1-(2-Chloropyrimidin-4-yl)piperidine-4-carboxylic acid

Introduction

CAS No. :	1208087-83-5	MDL No. :	MFCD11040198
Formula :	C10H12ClN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FHKSKATXLAGIAS-UHFFFAOYSA-N
M.W :	241.67	Pubchem ID :	45789847
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.07
TPSA :	66.32 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.735 mg/ml ; 0.00304 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.546 mg/ml ; 0.00226 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.74 mg/ml ; 0.00719 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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