N-benzyloxycarbonyl-3-fluoro-4-morpholinoaniline

Introduction

CAS No. :	168828-81-7	MDL No. :	MFCD06658240
Formula :	C18H19FN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XKGUZGHMWUIYDR-UHFFFAOYSA-N
M.W :	330.35	Pubchem ID :	5306150
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.4
TPSA :	50.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0727 mg/ml ; 0.00022 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.0878 mg/ml ; 0.000266 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.5
Solubility :	0.00105 mg/ml ; 0.00000318 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

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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