1-Bromo-4-(difluoromethoxy)benzene

Introduction

CAS No. :	5905-69-1	MDL No. :	MFCD00221465
Formula :	C7H5BrF2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ORIYZUFTROJBQJ-UHFFFAOYSA-N
M.W :	223.01	Pubchem ID :	2737007
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.74
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	4.0
Log Po/w (WLOGP) :	3.89
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0216 mg/ml ; 0.0000968 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.9
Solubility :	0.0283 mg/ml ; 0.000127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0555 mg/ml ; 0.000249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1993
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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