3-Boc-3-azabicyclo[3.2.1]octan-8-one

Introduction

CAS No. :	637301-19-0	MDL No. :	MFCD21642031
Formula :	C12H19NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZORCNALJSKPJDE-UHFFFAOYSA-N
M.W :	225.28	Pubchem ID :	57351933
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.29
TPSA :	46.61 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	4.06 mg/ml ; 0.018 mol/l
Class :	Very soluble
Log S (Ali) :	-1.69
Solubility :	4.58 mg/ml ; 0.0203 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	7.29 mg/ml ; 0.0324 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.69

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

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