tert-Butyl 7-acetyl-2,7-diazaspiro[3.5]nonane-2-carboxylate

Introduction

CAS No. :	1147423-01-5	MDL No. :	MFCD13184426
Formula :	C14H24N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVUWNKLIJBZNTD-UHFFFAOYSA-N
M.W :	268.35	Pubchem ID :	66870873
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.46
TPSA :	49.85 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.05
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	3.67 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	6.36 mg/ml ; 0.0237 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	5.15 mg/ml ; 0.0192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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