2-(Bromomethyl)-6-chloropyridine

Introduction

CAS No. :	63763-79-1	MDL No. :	MFCD07778340
Formula :	C6H5BrClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GAAAMBFVILNOPY-UHFFFAOYSA-N
M.W :	206.47	Pubchem ID :	22032737
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.08
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) :	-9.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	-2.86
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.25
Solubility :	371.0 mg/ml ; 1.8 mol/l
Class :	Highly soluble
Log S (Ali) :	3.15
Solubility :	289000.0 mg/ml ; 1400.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0258 mg/ml ; 0.000125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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