Ethyl 2,2-difluorohexanoate

Introduction

CAS No. :	74106-81-3	MDL No. :	MFCD11007687
Formula :	C8H14F2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XTUTXYBGTIFZFQ-UHFFFAOYSA-N
M.W :	180.19	Pubchem ID :	10464909
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.99
TPSA :	26.3 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) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	2.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.686 mg/ml ; 0.0038 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.123 mg/ml ; 0.000684 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.486 mg/ml ; 0.0027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1993
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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