1013-23-6 Dibenzo[b,d]thiophene 5-oxide

Introduction

CAS No. :	1013-23-6	MDL No. :	MFCD00046902
Formula :	C12H8OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGDPCAMPVQYGCW-UHFFFAOYSA-N
M.W :	200.26	Pubchem ID :	13898
Synonyms :		Chemical Name :	Dibenzo[b,d]thiophene 5-oxide

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.02
TPSA :	38.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	3.94
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	3.9
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.0709 mg/ml ; 0.000354 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.146 mg/ml ; 0.000731 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.00235 mg/ml ; 0.0000117 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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