91424-39-4 Diethyl 3-(tert-Butyldimethylsilyloxy)glutarate

Introduction

CAS No. :	91424-39-4	MDL No. :	MFCD16251279
Formula :	C15H30O5Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPZUZFQSSULNGN-UHFFFAOYSA-N
M.W :	318.48	Pubchem ID :	13327289
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.87
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.74
TPSA :	61.83 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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	2.78

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.213 mg/ml ; 0.00067 mol/l
Class :	Soluble
Log S (Ali) :	-4.28
Solubility :	0.0165 mg/ml ; 0.0000519 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0984 mg/ml ; 0.000309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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