Ethyl 2,2-difluoropent-4-enoate

Introduction

CAS No. :	110482-96-7	MDL No. :	MFCD09763639
Formula :	C7H10F2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YWORETBGSIWDRB-UHFFFAOYSA-N
M.W :	164.15	Pubchem ID :	14049931
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.71
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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	1.84 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (Ali) :	-2.45
Solubility :	0.584 mg/ml ; 0.00356 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.54 mg/ml ; 0.0155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P303+P361+P353-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P370+P378-P403-P403+P233-P403+P235-P405-P501	UN#:	1993
Hazard Statements:	H225-H302-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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