8-Benzyl 1,3-di-tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate

Introduction

CAS No. :	1005187-65-4	MDL No. :	MFCD29037425
Formula :	C25H33N3O8	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JIXATOZUDBFTFI-UHFFFAOYSA-N
M.W :	503.55	Pubchem ID :	70987724
Synonyms :

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	10
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	140.06
TPSA :	122.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.09
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	2.6

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.57
Solubility :	0.0136 mg/ml ; 0.0000271 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.66
Solubility :	0.00111 mg/ml ; 0.0000022 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0757 mg/ml ; 0.00015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.75

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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