461-96-1|1-Bromo-3,5-difluorobenzene

Introduction

CAS No. :	461-96-1	MDL No. :	MFCD00010305
Formula :	C6H3BrF2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JHLKSIOJYMGSMB-UHFFFAOYSA-N
M.W :	192.99	Pubchem ID :	136313
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.06
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	3.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.0967 mg/ml ; 0.000501 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.658 mg/ml ; 0.00341 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0298 mg/ml ; 0.000155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P260-P264-P270-P272-P273-P280-P301+P312+P330-P303+P361+P353-P314-P333+P313-P370+P378-P391-P403+P235-P501	UN#:	1993
Hazard Statements:	H225-H302-H315-H317-H373-H410	Packing Group:	Ⅲ
GHS Pictogram:

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