3570-58-9 2-Chloroethyl methanesulfonate

Introduction

CAS No. :	3570-58-9	MDL No. :	MFCD00007560
Formula :	C3H7ClO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FMMYTRQXHORTCU-UHFFFAOYSA-N
M.W :	158.60	Pubchem ID :	19128
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.38
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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	0.24
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	26.5 mg/ml ; 0.167 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	20.6 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	7.15 mg/ml ; 0.0451 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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