3,5-Dibromo-4-chloropyridine

Introduction

CAS No. :	13626-17-0	MDL No. :	MFCD00233993
Formula :	C5H2Br2ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XNXHPEUZNXWWCH-UHFFFAOYSA-N
M.W :	271.34	Pubchem ID :	817094
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.65
TPSA :	12.89 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0413 mg/ml ; 0.000152 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.44 mg/ml ; 0.00162 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0123 mg/ml ; 0.0000452 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.54

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P280-P303+P361+P353-P305+P351+P338+P310-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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