3112-88-7 (Benzylsulfonyl)benzene

Introduction

CAS No. :	3112-88-7	MDL No. :	MFCD00025040
Formula :	C13H12O2S	Boiling Point :	-
Linear Structure Formula :	C6H5CH2SO2C6H5	InChI Key :	FABCMLOTUSCWOR-UHFFFAOYSA-N
M.W :	232.30	Pubchem ID :	76561
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.02
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.274 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.623 mg/ml ; 0.00268 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.25
Solubility :	0.0013 mg/ml ; 0.00000561 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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