2-Bromo-6-(2-methyl-1,3-dioxolan-2-yl)pyridine

Introduction

CAS No. :	49669-14-9	MDL No. :	MFCD12406888
Formula :	C9H10BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZRXWMMNBTGBCIL-UHFFFAOYSA-N
M.W :	244.09	Pubchem ID :	12164282
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.26
TPSA :	31.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
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) :	2.48
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.642 mg/ml ; 0.00263 mol/l
Class :	Soluble
Log S (Ali) :	-1.78
Solubility :	4.08 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.57
Solubility :	0.0657 mg/ml ; 0.000269 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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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