cis-2-Fluorocyclopropanecarboxylic acid

Introduction

CAS No. :	105919-34-4	MDL No. :	MFCD04972869
Formula :	C4H5FO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HZQKMZGKYVDMCT-GBXIJSLDSA-N
M.W :	104.08	Pubchem ID :	9793716
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	21.05
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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.77
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	0.52
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) :	-0.61
Solubility :	25.6 mg/ml ; 0.246 mol/l
Class :	Very soluble
Log S (Ali) :	-0.65
Solubility :	23.5 mg/ml ; 0.226 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.17
Solubility :	154.0 mg/ml ; 1.48 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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