1-(Bromomethyl)-2-(difluoromethoxy)benzene

Introduction

CAS No. :	85684-64-6	MDL No. :	MFCD00190103
Formula :	C8H7BrF2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JSYYKHKAGPBIHF-UHFFFAOYSA-N
M.W :	237.04	Pubchem ID :	2736998
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.87
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	3.52
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	3.24
Consensus Log Po/w :	3.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0474 mg/ml ; 0.0002 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.0949 mg/ml ; 0.0004 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0233 mg/ml ; 0.0000982 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.77

Signal Word:	Danger	Class:	8
Precautionary Statements:	P271-P280-P264-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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