3-((tert-Butyldimethylsilyl)oxy)propan-1-ol

Introduction

CAS No. :	73842-99-6	MDL No. :	MFCD00187968
Formula :	C9H22O2Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NETUFVYVNJNFMU-UHFFFAOYSA-N
M.W :	190.36	Pubchem ID :	4077791
Synonyms :		Chemical Name :	3-((tert-Butyldimethylsilyl)oxy)propan-1-ol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.49
TPSA :	29.46 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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	0.99 mg/ml ; 0.0052 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.305 mg/ml ; 0.0016 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	0.848 mg/ml ; 0.00446 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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