3-Bromo-4-chloropyridine

Introduction

CAS No. :	36953-42-1	MDL No. :	MFCD00234008
Formula :	C5H3BrClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QADXKWUCCGPQNR-UHFFFAOYSA-N
M.W :	192.44	Pubchem ID :	817696
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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.76
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.213 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	1.62 mg/ml ; 0.00844 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 :	1.35

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P280-P301+P310-P302+P352-P305+P351+P338	UN#:	2810
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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