Dibenzo[b,d]thiophene 5,5-dioxide

Introduction

CAS No. :	1016-05-3	MDL No. :	MFCD00004970
Formula :	C12H8O2S	Boiling Point :	No data available
Linear Structure Formula :	(C6H4)SO2(C6H4)	InChI Key :	IKJFYINYNJYDTA-UHFFFAOYSA-N
M.W :	216.26	Pubchem ID :	13908
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.37
TPSA :	42.52 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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.109 mg/ml ; 0.000504 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.24 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00313 mg/ml ; 0.0000145 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

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

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