tert-Butyl 6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate

Introduction

CAS No. :	1005077-74-6	MDL No. :	MFCD09040750
Formula :	C11H20N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WDLJVXLPYIOWOZ-UHFFFAOYSA-N
M.W :	212.29	Pubchem ID :	16228789
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.99
TPSA :	55.56 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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	7.11 mg/ml ; 0.0335 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	5.73 mg/ml ; 0.027 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.73
Solubility :	39.3 mg/ml ; 0.185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.88

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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