2,6-Bis(benzyloxy)-3-bromopyridine

Introduction

CAS No. :	16727-47-2	MDL No. :	MFCD18434484
Formula :	C19H16BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BHPOOUUMRGOCIR-UHFFFAOYSA-N
M.W :	370.24	Pubchem ID :	21818496
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.11
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.9
TPSA :	31.35 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 :	Yes
Log Kp (skin permeation) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.91
Log Po/w (XLOGP3) :	5.14
Log Po/w (WLOGP) :	4.7
Log Po/w (MLOGP) :	4.08
Log Po/w (SILICOS-IT) :	5.0
Consensus Log Po/w :	4.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.56
Solubility :	0.00103 mg/ml ; 0.00000277 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.54
Solubility :	0.00106 mg/ml ; 0.00000286 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.15
Solubility :	0.00000264 mg/ml ; 0.0000000071 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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