2-Fluoro-4-morpholinobenzoic acid

Introduction

CAS No. :	946598-40-9	MDL No. :	MFCD11040390
Formula :	C11H12FNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NEWHCWSPQLPAIR-UHFFFAOYSA-N
M.W :	225.22	Pubchem ID :	53393439
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.09
TPSA :	49.77 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.771 mg/ml ; 0.00342 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.936 mg/ml ; 0.00416 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	1.28 mg/ml ; 0.0057 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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