4-(Bromomethyl)-2-fluorobenzonitrile

Introduction

CAS No. :	222978-03-2	MDL No. :	MFCD03094323
Formula :	C8H5BrFN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DJOXAJDFHGJTAP-UHFFFAOYSA-N
M.W :	214.03	Pubchem ID :	2778466
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	43.95
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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.238 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.782 mg/ml ; 0.00365 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0202 mg/ml ; 0.0000942 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	3261
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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