147118-35-2 (R)-Methyl 3-((tert-butyldimethylsilyl)oxy)-5-oxo-6-(triphenylphosphoranylidene)hexanoat

Introduction

CAS No. :	147118-35-2	MDL No. :	MFCD09753068
Formula :	C31H39O4PSi	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKFANOWXMJEZDI-AREMUKBSSA-N
M.W :	534.70	Pubchem ID :	10007313
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.32
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	160.39
TPSA :	62.41 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.03
Log Po/w (WLOGP) :	5.7
Log Po/w (MLOGP) :	4.75
Log Po/w (SILICOS-IT) :	6.37
Consensus Log Po/w :	4.57

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.52
Solubility :	0.000161 mg/ml ; 0.000000301 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.12
Solubility :	0.0000406 mg/ml ; 0.000000076 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.08
Solubility :	0.0000000442 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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