Methyl 3-hydroxy-4-((trimethylsilyl)ethynyl)benzoate

Introduction

CAS No. :	478169-68-5	MDL No. :	MFCD27959379
Formula :	C13H16O3Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IGKWQEJDFVUAME-UHFFFAOYSA-N
M.W :	248.35	Pubchem ID :	22481756
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.97
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.22
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0403 mg/ml ; 0.000162 mol/l
Class :	Soluble
Log S (Ali) :	-4.28
Solubility :	0.0129 mg/ml ; 0.0000519 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.139 mg/ml ; 0.000558 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.59

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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