4-Bromo-1-(difluoromethoxy)-2-methylbenzene

Introduction

CAS No. :	888327-32-0	MDL No. :	MFCD11036069
Formula :	C8H7BrF2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KOXSTKLIJNSMIO-UHFFFAOYSA-N
M.W :	237.04	Pubchem ID :	45158710
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.7
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) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	3.9
Log Po/w (WLOGP) :	4.2
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0235 mg/ml ; 0.0000989 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.79
Solubility :	0.0383 mg/ml ; 0.000161 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0242 mg/ml ; 0.000102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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