5-(6-(3-Methoxyoxetan-3-yl)-7-methyl-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine

Introduction

CAS No. :	1394076-92-6	MDL No. :	MFCD28900677
Formula :	C19H22N6O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XOZLHJMDLKDZAL-UHFFFAOYSA-N
M.W :	414.48	Pubchem ID :	70676303
Synonyms :		Chemical Name :	5-(6-(3-Methoxyoxetan-3-yl)-7-methyl-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.47
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	112.86
TPSA :	136.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.577 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.452 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.18
Solubility :	0.00274 mg/ml ; 0.00000661 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.75

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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