Butyl 2-fluoroacrylate

Introduction

CAS No. :	10011-39-9	MDL No. :	MFCD00190087
Formula :	C7H11FO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NMGALRPUJDUYEO-UHFFFAOYSA-N
M.W :	146.16	Pubchem ID :	10931569
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.63
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) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	0.938 mg/ml ; 0.00642 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.136 mg/ml ; 0.000934 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.87
Solubility :	1.95 mg/ml ; 0.0134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P271-P272-P273-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338-P333+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1993
Hazard Statements:	H225-H315-H317-H319-H332-H335-H401-H412	Packing Group:	Ⅲ
GHS Pictogram:

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