5-Bromo-2-benzyloxy-6-methylpyridine

Introduction

CAS No. :	126717-60-0	MDL No. :	MFCD12406109
Formula :	C13H12BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RBXCAMWLXQQRPW-UHFFFAOYSA-N
M.W :	278.14	Pubchem ID :	14712458
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.15
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.88
TPSA :	22.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	4.12
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	3.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.00846 mg/ml ; 0.0000304 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.29
Solubility :	0.0142 mg/ml ; 0.0000512 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.92
Solubility :	0.000331 mg/ml ; 0.00000119 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

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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