tert-Butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

Introduction

CAS No. :	227940-70-7	MDL No. :	MFCD08274936
Formula :	C19H26N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NQUQKYBHLOZWLJ-UHFFFAOYSA-N
M.W :	330.42	Pubchem ID :	22490279
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.4
TPSA :	49.85 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.357 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.809 mg/ml ; 0.00245 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.0638 mg/ml ; 0.000193 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:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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