2,6-Difluoro-4-(4-(4-morpholinophenyl)pyridin-3-yl)phenol

Introduction

CAS No. :	1627709-94-7	MDL No. :	MFCD29905461
Formula :	C21H18F2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YUYJEQHNWKQNBT-UHFFFAOYSA-N
M.W :	368.38	Pubchem ID :	118704762
Synonyms :		Chemical Name :	2,6-Difluoro-4-(4-(4-morpholinophenyl)pyridin-3-yl)phenol

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.19
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	102.77
TPSA :	45.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	4.7
Log Po/w (MLOGP) :	3.02
Log Po/w (SILICOS-IT) :	4.75
Consensus Log Po/w :	3.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.75
Solubility :	0.00655 mg/ml ; 0.0000178 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.35
Solubility :	0.0165 mg/ml ; 0.0000449 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.18
Solubility :	0.0000246 mg/ml ; 0.0000000667 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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