Methyl 2-methyl-4-(methylsulfonyl)benzoate

Introduction

CAS No. :	875895-64-0	MDL No. :	MFCD16495876
Formula :	C10H12O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YVLHCANJHJUCJK-UHFFFAOYSA-N
M.W :	228.26	Pubchem ID :	53393142
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.78
TPSA :	68.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.37 mg/ml ; 0.00599 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.851 mg/ml ; 0.00373 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.15 mg/ml ; 0.000659 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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