4-Bromo-2,3,5,6-tetrafluorobenzaldehyde

Introduction

CAS No. :	108574-98-7	MDL No. :	MFCD31652790
Formula :	C7HBrF4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ABQIERQXAUMNCS-UHFFFAOYSA-N
M.W :	256.98	Pubchem ID :	13670570
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.36
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	4.5
Log Po/w (MLOGP) :	3.89
Log Po/w (SILICOS-IT) :	4.39
Consensus Log Po/w :	3.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.138 mg/ml ; 0.000536 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.845 mg/ml ; 0.00329 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.32
Solubility :	0.0123 mg/ml ; 0.000048 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.47

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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