tert-Butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Introduction

CAS No. :	198989-07-0	MDL No. :	MFCD06411671
Formula :	C10H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UXAWXZDXVOYLII-UHFFFAOYSA-N
M.W :	198.26	Pubchem ID :	2760898
Synonyms :		Chemical Name :	tert-Butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.2
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	0.21
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	0.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	9.38 mg/ml ; 0.0473 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	13.4 mg/ml ; 0.0674 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.09
Solubility :	16.0 mg/ml ; 0.0809 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.65

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

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