1-(3,5-Dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone

Introduction

CAS No. :	1190865-44-1	MDL No. :	MFCD23382507
Formula :	C8H2Cl2F4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NSWPERXXSPCRCT-UHFFFAOYSA-N
M.W :	261.00	Pubchem ID :	75530023
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.81
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) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	4.08
Log Po/w (WLOGP) :	5.56
Log Po/w (MLOGP) :	3.78
Log Po/w (SILICOS-IT) :	4.49
Consensus Log Po/w :	3.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0168 mg/ml ; 0.0000642 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.14
Solubility :	0.0188 mg/ml ; 0.0000719 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.00467 mg/ml ; 0.0000179 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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