Diethyl 2,2-difluoropentanedioate

Introduction

CAS No. :	428-97-7	MDL No. :	MFCD24386313
Formula :	C9H14F2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YVPKMLFMDHSTKJ-UHFFFAOYSA-N
M.W :	224.20	Pubchem ID :	20455495
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.09
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.73 mg/ml ; 0.0166 mol/l
Class :	Very soluble
Log S (Ali) :	-2.43
Solubility :	0.832 mg/ml ; 0.00371 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	1.21 mg/ml ; 0.00541 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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