6-Tosyl-2-oxa-6-azaspiro[3.3]heptane

Introduction

CAS No. :	13573-28-9	MDL No. :	MFCD13180735
Formula :	C12H15NO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DVSLPPSXVDZQHH-UHFFFAOYSA-N
M.W :	253.32	Pubchem ID :	23319891
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.14
TPSA :	54.99 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.84 mg/ml ; 0.00727 mol/l
Class :	Soluble
Log S (Ali) :	-1.69
Solubility :	5.15 mg/ml ; 0.0203 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.16
Solubility :	0.175 mg/ml ; 0.00069 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.67

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

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