Methyl 2-(tetrahydro-2H-pyran-4-yl)acetate

Introduction

CAS No. :	156002-64-1	MDL No. :	MFCD09972087
Formula :	C8H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AQZRATSFTMXYLW-UHFFFAOYSA-N
M.W :	158.20	Pubchem ID :	46738768
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.83
TPSA :	35.53 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.03
Solubility :	14.7 mg/ml ; 0.0928 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	16.9 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	8.98 mg/ml ; 0.0568 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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