1-(4-(Trifluoromethyl)pyrimidin-2-yl)piperidin-4-ol

Introduction

CAS No. :	401930-07-2	MDL No. :	MFCD01311906
Formula :	C10H12F3N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QQWTYVSELDRYPM-UHFFFAOYSA-N
M.W :	247.22	Pubchem ID :	2795837
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.64
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.95 mg/ml ; 0.00384 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	2.01 mg/ml ; 0.00813 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	0.849 mg/ml ; 0.00344 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

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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