135643-82-2 Methyl 2-((tetrahydro-2H-pyran-2-yl)oxy)acetate

Introduction

CAS No. :	135643-82-2	MDL No. :	MFCD18253459
Formula :	C8H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XWLKUYMAKPMCBD-UHFFFAOYSA-N
M.W :	174.19	Pubchem ID :	10954008
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.91
TPSA :	44.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	11.0 mg/ml ; 0.0634 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	7.2 mg/ml ; 0.0413 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.0
Solubility :	17.6 mg/ml ; 0.101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

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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