1-(tert-Butyldimethylsilyl)prop-2-en-1-ol

Introduction

CAS No. :	105875-75-0	MDL No. :	MFCD19687250
Formula :	C9H20OSi	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	172.34	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.93
TPSA :	20.23 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) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	2.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.301 mg/ml ; 0.00175 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.0772 mg/ml ; 0.000448 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	2.25 mg/ml ; 0.0131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.53

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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