(R,E)-4-((tert-Butyldimethylsilyl)oxy)pent-2-enoic acid

Introduction

CAS No. :	2126144-78-1	MDL No. :	MFCD31381098
Formula :	C11H22O3Si	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BQYJTPADGKWSNB-FCZSHJHJSA-N
M.W :	230.38	Pubchem ID :	127255392
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.24
TPSA :	46.53 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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	2.26

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.305 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0435 mg/ml ; 0.000189 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	5.58 mg/ml ; 0.0242 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.56

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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