Diethyl 4,4-difluoroheptanedioate

Introduction

CAS No. :	22515-16-8	MDL No. :	MFCD08146634
Formula :	C11H18F2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XUOBBVMKXUPPEW-UHFFFAOYSA-N
M.W :	252.26	Pubchem ID :	10264195
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.7
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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	2.54 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (Ali) :	-2.72
Solubility :	0.48 mg/ml ; 0.0019 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.213 mg/ml ; 0.000843 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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

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