60886-80-8 (3aS,6R)-8,8-Dimethyl-4,5,6,7-tetrahydro-3H-3a,6-methanobenzo[c]isothiazole 2,2-dioxide

Introduction

CAS No. :	60886-80-8	MDL No. :	MFCD09992876
Formula :	C10H15NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	213.30	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.3
TPSA :	54.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	3.06 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	3.2 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.564 mg/ml ; 0.00264 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.11

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

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