1-(6-Bromopyridin-2-yl)-2-methylpropan-2-ol

Introduction

CAS No. :	955369-59-2	MDL No. :	MFCD11977453
Formula :	C9H12BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SLUXYSRNGUAGSL-UHFFFAOYSA-N
M.W :	230.10	Pubchem ID :	53413997
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.52
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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.337 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.843 mg/ml ; 0.00366 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0668 mg/ml ; 0.00029 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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

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