endo-Benzyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

Introduction

CAS No. :	109840-91-7	MDL No. :	MFCD09991642
Formula :	C15H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AXRYOOOSGBBQPJ-PBWFPOADSA-N
M.W :	261.32	Pubchem ID :	27281895
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.28
TPSA :	49.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	1.46
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) :	-2.76
Solubility :	0.455 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.428 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.821 mg/ml ; 0.00314 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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