280582-23-2 4-(2,4-Dichloro-5-pyrimidyl)morpholine

Introduction

CAS No. :	280582-23-2	MDL No. :	MFCD20483716
Formula :	C8H9Cl2N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KQYPFIAQOXDXCA-UHFFFAOYSA-N
M.W :	234.08	Pubchem ID :	18186506
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.78
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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.445 mg/ml ; 0.0019 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	1.19 mg/ml ; 0.00507 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.196 mg/ml ; 0.000836 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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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