94695-50-8 Ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate

Introduction

CAS No. :	94695-50-8	MDL No. :	MFCD00523020
Formula :	C11H8F4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KWDVJYLIAJHEOW-UHFFFAOYSA-N
M.W :	264.17	Pubchem ID :	600916
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.17
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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	4.06
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	4.09
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.328 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.295 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.0117 mg/ml ; 0.0000445 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.09

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

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