1441673-92-2 Potassium (S)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptane-6-carboxylate

Introduction

CAS No. :	1441673-92-2	MDL No. :	MFCD28385907
Formula :	C12H18KNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GEBJJTWUKLHQEH-QRPNPIFTSA-M
M.W :	279.37	Pubchem ID :	91827880
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.66
TPSA :	69.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.48
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	-0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.61 mg/ml ; 0.00575 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.787 mg/ml ; 0.00282 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	34.0 mg/ml ; 0.122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.31

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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