2,5-Dibromo-4-fluorobenzonitrile

Introduction

CAS No. :	1379326-67-6	MDL No. :	MFCD18906828
Formula :	C7H2Br2FN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KSJPHKSCOBGZQL-UHFFFAOYSA-N
M.W :	278.90	Pubchem ID :	89920074
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.52
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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	3.35
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0321 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.144 mg/ml ; 0.000515 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.46
Solubility :	0.00956 mg/ml ; 0.0000343 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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