tert-Butyl 2,2-difluoro-3-(methacryloyloxy)pentanoate

Introduction

CAS No. :	1092693-73-6	MDL No. :	MFCD26743594
Formula :	C13H20F2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ADENAGIXOIHEFR-UHFFFAOYSA-N
M.W :	278.29	Pubchem ID :	59863855
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.69
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.88
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	3.59
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.14 mg/ml ; 0.000502 mol/l
Class :	Soluble
Log S (Ali) :	-4.38
Solubility :	0.0116 mg/ml ; 0.0000416 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.497 mg/ml ; 0.00179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.14

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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