Bis(phenylsulfonyl)methane

Introduction

CAS No. :	3406-02-8	MDL No. :	MFCD00007553
Formula :	C13H12O4S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QCHNSJNRFSOCLJ-UHFFFAOYSA-N
M.W :	296.36	Pubchem ID :	76948
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.15
TPSA :	85.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.163 mg/ml ; 0.000549 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0728 mg/ml ; 0.000246 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.16
Solubility :	0.00205 mg/ml ; 0.00000692 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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