(3aS,6R,7aR)-8,8-Dimethylhexahydro-1H-3a,6-methanobenzo[c]isothiazole 2,2-dioxide

Introduction

CAS No. :	94594-90-8	MDL No. :	MFCD00066271
Formula :	C10H17NO2S	Boiling Point :	-
Linear Structure Formula :	CH2CH2CHCC(CH3)2CH2CHNHCH2SO2	InChI Key :	-
M.W :	215.31	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.0
TPSA :	54.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.54 mg/ml ; 0.00716 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	1.09 mg/ml ; 0.00507 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.927 mg/ml ; 0.00431 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.84

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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