122263-03-0|2-Acetoxy-2',4'-difluoroacetophenone

Introduction

CAS No. :	122263-03-0	MDL No. :	MFCD09743655
Formula :	C10H8F2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OOCYQJABZIZEAJ-UHFFFAOYSA-N
M.W :	214.17	Pubchem ID :	15253026
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.45
TPSA :	43.37 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.1 mg/ml ; 0.00513 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	1.18 mg/ml ; 0.00553 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.0866 mg/ml ; 0.000405 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

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

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