2-Fluoro-4-morpholinobenzaldehyde

Introduction

CAS No. :	554448-63-4	MDL No. :	MFCD06656556
Formula :	C11H12FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UEKCASSBRLOEDR-UHFFFAOYSA-N
M.W :	209.22	Pubchem ID :	7148609
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.51
TPSA :	29.54 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.76 mg/ml ; 0.00839 mol/l
Class :	Soluble
Log S (Ali) :	-1.45
Solubility :	7.46 mg/ml ; 0.0357 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.319 mg/ml ; 0.00152 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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