134419-59-3 Tetrahydro-2H-pyran-4-yl methanesulfonate

Introduction

CAS No. :	134419-59-3	MDL No. :	MFCD11505063
Formula :	C6H12O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GSEZHCLWHDZJAB-UHFFFAOYSA-N
M.W :	180.22	Pubchem ID :	11344352
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.98
TPSA :	60.98 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) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	-0.15
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	24.7 mg/ml ; 0.137 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	23.0 mg/ml ; 0.128 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	26.7 mg/ml ; 0.148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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