3-(1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl)propan-1-ol

Introduction

CAS No. :	1046815-82-0	MDL No. :	MFCD32206936
Formula :	C14H23N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ATUFPQVPACXVKT-UHFFFAOYSA-N
M.W :	249.35	Pubchem ID :	59158898
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.71
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.84
TPSA :	49.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.489 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.314 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0651 mg/ml ; 0.000261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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