1-Bromo-2-(bromomethyl)-4,5-difluorobenzene

Introduction

CAS No. :	647862-95-1	MDL No. :	MFCD18909668
Formula :	C7H4Br2F2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GGZAHPYULZNIHT-UHFFFAOYSA-N
M.W :	285.91	Pubchem ID :	21962112
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.89
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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	4.31
Log Po/w (MLOGP) :	4.66
Log Po/w (SILICOS-IT) :	4.35
Consensus Log Po/w :	3.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.07
Solubility :	0.0241 mg/ml ; 0.0000845 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.05
Solubility :	0.256 mg/ml ; 0.000895 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.06
Solubility :	0.00249 mg/ml ; 0.00000871 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.85

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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