4-Methyl-2,6-bis(piperidin-3-ylmethoxy)pyrimidine dihydrochloride

Introduction

CAS No. :	1289388-29-9	MDL No. :	MFCD18837431
Formula :	C17H30Cl2N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTXJOOZUUYSASV-UHFFFAOYSA-N
M.W :	393.35	Pubchem ID :	66519917
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.76
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	111.19
TPSA :	68.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.023 mg/ml ; 0.0000584 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.57
Solubility :	0.0107 mg/ml ; 0.0000272 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.73
Solubility :	0.00736 mg/ml ; 0.0000187 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.06

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

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