Methyl tetrahydro-2H-pyran-3-carboxylate

Introduction

CAS No. :	18729-20-9	MDL No. :	MFCD09839011
Formula :	C7H12O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RWQWURYBHIADGX-UHFFFAOYSA-N
M.W :	144.17	Pubchem ID :	13082554
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.02
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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	19.3 mg/ml ; 0.134 mol/l
Class :	Very soluble
Log S (Ali) :	-0.74
Solubility :	26.0 mg/ml ; 0.18 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	21.3 mg/ml ; 0.148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H319	Packing Group:
GHS Pictogram:

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