3-Tosyl-3-azabicyclo[3.2.0]heptan-6-one

Introduction

CAS No. :	122080-99-3	MDL No. :	MFCD12911657
Formula :	C13H15NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MTXWWLRSSOSHIC-UHFFFAOYSA-N
M.W :	265.33	Pubchem ID :	21892510
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.32
TPSA :	62.83 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.68 mg/ml ; 0.00634 mol/l
Class :	Soluble
Log S (Ali) :	-1.86
Solubility :	3.69 mg/ml ; 0.0139 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.194 mg/ml ; 0.000731 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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