tert-Butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate

Introduction

CAS No. :	1824024-00-1	MDL No. :	MFCD18642567
Formula :	C12H22N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RNBAIEJDOGSDBC-UHFFFAOYSA-N
M.W :	226.32	Pubchem ID :	126970568
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.63
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	4.61 mg/ml ; 0.0204 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	5.73 mg/ml ; 0.0253 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	2.36 mg/ml ; 0.0104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

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

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