2-(4-Bromo-2-(trifluoromethyl)phenyl)acetonitrile

Introduction

CAS No. :	877131-92-5	MDL No. :	MFCD13185431
Formula :	C9H5BrF3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DSDNDRQVAPPETF-UHFFFAOYSA-N
M.W :	264.04	Pubchem ID :	58488407
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.67
TPSA :	23.79 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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	4.69
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	3.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0596 mg/ml ; 0.000226 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.127 mg/ml ; 0.000479 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.63
Solubility :	0.0062 mg/ml ; 0.0000235 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.83

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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