1189444-94-7 4-(6-Chloro-2-trifluoromethylpyrimidin-4-yl)morpholine

Introduction

CAS No. :	1189444-94-7	MDL No. :	MFCD09743689
Formula :	C9H9ClF3N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CBYBNUMRYGBXOS-UHFFFAOYSA-N
M.W :	267.64	Pubchem ID :	46738256
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.77
TPSA :	38.25 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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.27 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.663 mg/ml ; 0.00248 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.122 mg/ml ; 0.000455 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.22

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

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