2-Bromo-4,5-dimethoxybenzonitrile

Introduction

CAS No. :	109305-98-8	MDL No. :	MFCD02256761
Formula :	C9H8BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BCLBFUAPLHUFET-UHFFFAOYSA-N
M.W :	242.07	Pubchem ID :	4296227
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.84
TPSA :	42.25 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.253 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.389 mg/ml ; 0.00161 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0611 mg/ml ; 0.000252 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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