4-Bromo-3-chloro-5-nitropyridine

Introduction

CAS No. :	1072141-30-0	MDL No. :	MFCD11052835
Formula :	C5H2BrClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BFEIQRUZMAVRGH-UHFFFAOYSA-N
M.W :	237.44	Pubchem ID :	45361731
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.77
TPSA :	58.71 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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.292 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.328 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.312 mg/ml ; 0.00132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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