Ethyl 2-(4-Chlorophenyl)-2,2-difluoroacetate

Introduction

CAS No. :	130754-19-7	MDL No. :	MFCD11007726
Formula :	C10H9ClF2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VGULHXRXMXNYHN-UHFFFAOYSA-N
M.W :	234.63	Pubchem ID :	21468011
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.11
TPSA :	26.3 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) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	3.39
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.0742 mg/ml ; 0.000316 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.0486 mg/ml ; 0.000207 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.11
Solubility :	0.0183 mg/ml ; 0.0000778 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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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