(3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methanol

Introduction

CAS No. :	103577-66-8	MDL No. :	MFCD07368269
Formula :	C9H10F3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GNILTGRCVCMPFJ-UHFFFAOYSA-N
M.W :	221.18	Pubchem ID :	11229760
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.82
TPSA :	42.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	0.71
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.54 mg/ml ; 0.00697 mol/l
Class :	Soluble
Log S (Ali) :	-1.95
Solubility :	2.51 mg/ml ; 0.0113 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.116 mg/ml ; 0.000524 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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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