66-27-3 Methyl methanesulfonate

Introduction

CAS No. :	66-27-3	MDL No. :	MFCD00007557
Formula :	C2H6O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MBABOKRGFJTBAE-UHFFFAOYSA-N
M.W :	110.13	Pubchem ID :	4156
Synonyms :	MMS

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	21.78
TPSA :	51.75 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	-0.35
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	-0.66
Log Po/w (SILICOS-IT) :	-0.47
Consensus Log Po/w :	0.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.24
Solubility :	63.9 mg/ml ; 0.58 mol/l
Class :	Very soluble
Log S (Ali) :	-0.27
Solubility :	58.5 mg/ml ; 0.531 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.26
Solubility :	60.9 mg/ml ; 0.553 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P260-P264-P270-P273-P280-P284-P301+P310+P330-P302+P352-P304+P340-P305+P351+P338-P308+P313-P332+P313-P337+P313-P391-P405-P501	UN#:	2810
Hazard Statements:	H301-H315-H319-H334-H340-H351-H361-H373-H411	Packing Group:	Ⅲ
GHS Pictogram:

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