2-(5-Bromo-2-chloro-4-fluorophenyl)acetonitrile

Introduction

CAS No. :	1426290-08-5	MDL No. :	MFCD23166759
Formula :	C8H4BrClFN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FCPQGCLAYLWCBK-UHFFFAOYSA-N
M.W :	248.48	Pubchem ID :	71652032
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.63
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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	3.5
Log Po/w (SILICOS-IT) :	3.87
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0662 mg/ml ; 0.000266 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.17 mg/ml ; 0.000686 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.64
Solubility :	0.00568 mg/ml ; 0.0000229 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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