4-(5-Fluoro-2-nitrophenyl)morpholine

Introduction

CAS No. :	536977-34-1	MDL No. :	MFCD09834357
Formula :	C10H11FN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WGIOZRONRHUWEM-UHFFFAOYSA-N
M.W :	226.20	Pubchem ID :	22280782
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.95
TPSA :	58.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.909 mg/ml ; 0.00402 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.83 mg/ml ; 0.00367 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	1.27 mg/ml ; 0.00561 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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