1-(2,4-Dichlorophenyl)-2,2,2-trifluoroethanone

Introduction

CAS No. :	92736-81-7	MDL No. :	MFCD02260844
Formula :	C8H3Cl2F3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MKBRURHQKRNOCM-UHFFFAOYSA-N
M.W :	243.01	Pubchem ID :	13457311
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.85
TPSA :	17.07 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) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	5.0
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	4.03
Consensus Log Po/w :	3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0222 mg/ml ; 0.0000914 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.04
Solubility :	0.0222 mg/ml ; 0.0000913 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.47
Solubility :	0.00822 mg/ml ; 0.0000338 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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