(Trimethylsilyl)methanol

Introduction

CAS No. :	3219-63-4	MDL No. :	MFCD00004596
Formula :	C4H12OSi	Boiling Point :	No data available
Linear Structure Formula :	(CH3)3SiCH2OH	InChI Key :	ZQKNBDOVPOZPLY-UHFFFAOYSA-N
M.W :	104.22	Pubchem ID :	76692
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.37
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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	-0.88
Consensus Log Po/w :	0.8

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	5.35 mg/ml ; 0.0513 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	4.07 mg/ml ; 0.0391 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	13.0 mg/ml ; 0.125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1987
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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