(4AS,8aS,9S)-3-(benzyloxy)-4a-((tert-butyldimethylsilyl)oxy)-9-(dimethylamino)-8a,9-dihydronaphtho[2

Introduction

CAS No. :	852821-06-8	MDL No. :	MFCD28023585
Formula :	C26H34N2O5Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SLXLVVLJLQJWFG-JCWFFFCVSA-N
M.W :	482.64	Pubchem ID :	11363682
Synonyms :		Chemical Name :	(4AS,8aS,9S)-3-(benzyloxy)-4a-((tert-butyldimethylsilyl)oxy)-9-(dimethylamino)-8a,9-dihydronaphtho[2,3-d]isoxazole-4,5(4aH,8H)-dione

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	132.52
TPSA :	81.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.3
Log Po/w (XLOGP3) :	4.98
Log Po/w (WLOGP) :	4.48
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.75
Solubility :	0.000864 mg/ml ; 0.00000179 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.44
Solubility :	0.000176 mg/ml ; 0.000000365 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.74
Solubility :	0.0000884 mg/ml ; 0.000000183 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.75

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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