1239589-52-6 tert-Butyl (6-aminospiro[3.3]heptan-2-yl)carbamate

Introduction

CAS No. :	1239589-52-6	MDL No. :	MFCD09054707
Formula :	C12H22N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XVXPJMGYUOYFOT-UHFFFAOYSA-N
M.W :	226.32	Pubchem ID :	16228708
Synonyms :		Chemical Name :	tert-Butyl (6-aminospiro[3.3]heptan-2-yl)carbamate

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 :	2.0
Molar Refractivity :	62.53
TPSA :	64.35 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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	4.1 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (Ali) :	-2.16
Solubility :	1.57 mg/ml ; 0.00695 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	2.56 mg/ml ; 0.0113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.72

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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