2-Fluoroacrylic acid

Introduction

CAS No. :	430-99-9	MDL No. :	MFCD03424474
Formula :	C3H3FO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TYCFGHUTYSLISP-UHFFFAOYSA-N
M.W :	90.05	Pubchem ID :	2782523
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	17.88
TPSA :	37.3 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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	0.69
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	0.1
Consensus Log Po/w :	0.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.77
Solubility :	15.4 mg/ml ; 0.171 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	8.02 mg/ml ; 0.089 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.12
Solubility :	118.0 mg/ml ; 1.31 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.12

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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