tert-Butyl 3-benzyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

Introduction

CAS No. :	869494-15-5	MDL No. :	MFCD30471713
Formula :	C17H24N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IIJSJGFJIACTJF-UHFFFAOYSA-N
M.W :	288.38	Pubchem ID :	69448027
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.58
TPSA :	32.78 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.37
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.183 mg/ml ; 0.000634 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.275 mg/ml ; 0.000954 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.149 mg/ml ; 0.000515 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.8

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

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