1-(6-Methoxypyrimidin-4-yl)piperidine-4-carboxylic acid

Introduction

CAS No. :	1334488-49-1	MDL No. :	MFCD20231597
Formula :	C11H15N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZBHGDAPDHFJOMY-UHFFFAOYSA-N
M.W :	237.26	Pubchem ID :	56766771
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.55
TPSA :	75.55 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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	0.44
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	2.42 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.66 mg/ml ; 0.007 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	5.25 mg/ml ; 0.0221 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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

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