3-Bromo-5-chloropyridine

Introduction

CAS No. :	73583-39-8	MDL No. :	MFCD04114221
Formula :	C5H3BrClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BELDOPUBSLPBCQ-UHFFFAOYSA-N
M.W :	192.44	Pubchem ID :	606256
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	36.95
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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.76
Consensus Log Po/w :	2.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.111 mg/ml ; 0.000577 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.554 mg/ml ; 0.00288 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0614 mg/ml ; 0.000319 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310+P330-P302+P352-P305+P351+P338+P310	UN#:	2811
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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