2,2,2-Trifluoro-1-(pyridin-3-yl)ethane-1,1-diol

Introduction

CAS No. :	33284-19-4	MDL No. :	MFCD17676630
Formula :	C7H6F3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MGERZEHUPJXPKJ-UHFFFAOYSA-N
M.W :	193.12	Pubchem ID :	21635484
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.41
TPSA :	53.35 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.52
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	0.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	6.58 mg/ml ; 0.0341 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	17.8 mg/ml ; 0.0923 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.97 mg/ml ; 0.0154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

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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