Methyl 3-(benzyloxy)-4,6-dibromopicolinate

Introduction

CAS No. :	321596-56-9	MDL No. :	N/A
Formula :	C14H11Br2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSAZPQZAODHVLZ-UHFFFAOYSA-N
M.W :	401.05	Pubchem ID :	22175074
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.9
TPSA :	48.42 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) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	3.82
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	3.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.1
Solubility :	0.00319 mg/ml ; 0.00000796 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.95
Solubility :	0.00453 mg/ml ; 0.0000113 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.39
Solubility :	0.000164 mg/ml ; 0.000000408 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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