1-(Bromomethyl)-2,4,5-trifluorobenzene

Introduction

CAS No. :	157911-56-3	MDL No. :	MFCD00061209
Formula :	C7H4BrF3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GAUXEYCSWSMMFZ-UHFFFAOYSA-N
M.W :	225.01	Pubchem ID :	2777057
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) :	2.23
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 :	3.52

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 :	1.89

Signal Word:	Danger	Class:	8
Precautionary Statements:	P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501	UN#:	3265
Hazard Statements:	H290-H314	Packing Group:	Ⅱ
GHS Pictogram:

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