Methyl 2-methoxy-5-(methylsulfonyl)benzoate

Introduction

CAS No. :	63484-12-8	MDL No. :	MFCD01317545
Formula :	C10H12O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DSRPTFIZJVCPPS-UHFFFAOYSA-N
M.W :	244.26	Pubchem ID :	6454622
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.31
TPSA :	78.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	3.79 mg/ml ; 0.0155 mol/l
Class :	Very soluble
Log S (Ali) :	-1.92
Solubility :	2.96 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.294 mg/ml ; 0.0012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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