120511-84-4 2,2'-(5-(Bromomethyl)-1,3-phenylene)bis(2-methylpropanenitrile)

Introduction

CAS No. :	120511-84-4	MDL No. :	MFCD07782114
Formula :	C15H17BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IHXHGCDOJLOZML-UHFFFAOYSA-N
M.W :	305.21	Pubchem ID :	11522359
Synonyms :		Chemical Name :	2,2'-(5-(Bromomethyl)-1,3-phenylene)bis(2-methylpropanenitrile)

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.32
TPSA :	47.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	4.03
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	4.44
Consensus Log Po/w :	3.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0254 mg/ml ; 0.0000831 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.34
Solubility :	0.014 mg/ml ; 0.0000459 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.46
Solubility :	0.00106 mg/ml ; 0.00000348 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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