Naphtho[1,8-cd][1,2]oxathiole 2,2-dioxide

Introduction

CAS No. :	83-31-8	MDL No. :	MFCD00005937
Formula :	C10H6O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IEIADDVJUYQKAZ-UHFFFAOYSA-N
M.W :	206.22	Pubchem ID :	65744
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.81
TPSA :	51.75 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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.154 mg/ml ; 0.000745 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.173 mg/ml ; 0.000838 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0378 mg/ml ; 0.000183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H315	Packing Group:	N/A
GHS Pictogram:

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