220141-72-0 5-(Bromomethyl)-1,2,3-trifluorobenzene

Introduction

CAS No. :	220141-72-0	MDL No. :	MFCD00083528
Formula :	C7H4BrF3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MPEKZIYOLQCWLL-UHFFFAOYSA-N
M.W :	225.01	Pubchem ID :	2777062
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.15
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	4.37
Log Po/w (SILICOS-IT) :	4.1
Consensus Log Po/w :	3.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.107 mg/ml ; 0.000474 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.824 mg/ml ; 0.00366 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00713 mg/ml ; 0.0000317 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1760
Hazard Statements:	H227-H314	Packing Group:	Ⅱ
GHS Pictogram:

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