Methyl 2-fluoroacrylate

Introduction

CAS No. :	2343-89-7	MDL No. :	MFCD04039286
Formula :	C4H5FO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTZJVAOTIOAZGZ-UHFFFAOYSA-N
M.W :	104.08	Pubchem ID :	2782524
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	22.2
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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	0.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	10.5 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	7.17 mg/ml ; 0.0689 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.61
Solubility :	25.5 mg/ml ; 0.245 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P273-P260-P210-P370+P378-P391-P301+P310+P330	UN#:	1992
Hazard Statements:	H301-H372-H411-H225	Packing Group:	Ⅱ
GHS Pictogram:

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