Methyl 5-(dibromomethyl)picolinate

Introduction

CAS No. :	55876-83-0	MDL No. :	MFCD11040649
Formula :	C8H7Br2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NVXBFVONIIQOCJ-UHFFFAOYSA-N
M.W :	308.96	Pubchem ID :	19754543
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.22
TPSA :	39.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0548 mg/ml ; 0.000177 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.116 mg/ml ; 0.000376 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.0448 mg/ml ; 0.000145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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