4-Methylbenzenesulfonic anhydride

Introduction

CAS No. :	4124-41-8	MDL No. :	MFCD00008548
Formula :	C14H14O5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PDVFSPNIEOYOQL-UHFFFAOYSA-N
M.W :	326.39	Pubchem ID :	77773
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.36
TPSA :	94.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	4.56
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0366 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (Ali) :	-4.71
Solubility :	0.00642 mg/ml ; 0.0000197 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.25
Solubility :	0.00181 mg/ml ; 0.00000556 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.86

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	1759
Hazard Statements:	H314-H290	Packing Group:	Ⅲ
GHS Pictogram:

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