Benzyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

Introduction

CAS No. :	130753-13-8	MDL No. :	MFCD07776632
Formula :	C15H17NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RMIQGRJJCNFRRU-UHFFFAOYSA-N
M.W :	259.30	Pubchem ID :	14682535
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.32
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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.842 mg/ml ; 0.00325 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	1.32 mg/ml ; 0.00508 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.164 mg/ml ; 0.000634 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.67

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

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