(3-Bromo-6-(trifluoromethyl)pyridin-2-yl)methanol

Introduction

CAS No. :	1227586-09-5	MDL No. :	MFCD16607018
Formula :	C7H5BrF3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LXPUWNMXBBVEBL-UHFFFAOYSA-N
M.W :	256.02	Pubchem ID :	118704042
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.07
TPSA :	33.12 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.572 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (Ali) :	-1.92
Solubility :	3.1 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0648 mg/ml ; 0.000253 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.79

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

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