93246-53-8 3-Fluoro-4-morpholinoaniline

Introduction

CAS No. :	93246-53-8	MDL No. :	MFCD02571270
Formula :	C10H13FN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FQGIBHQUVCGEAC-UHFFFAOYSA-N
M.W :	196.22	Pubchem ID :	1485330
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.53
TPSA :	38.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
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) :	1.79
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	1.99 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	6.34 mg/ml ; 0.0323 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.611 mg/ml ; 0.00311 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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