Ethyl 3,6-dibromopicolinate

Introduction

CAS No. :	1214375-85-5	MDL No. :	MFCD13195784
Formula :	C8H7Br2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	308.96	Pubchem ID :	-
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 :	55.72
TPSA :	39.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0422 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0755 mg/ml ; 0.000244 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0197 mg/ml ; 0.0000638 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.23

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

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