Dimethoxy(methyl)(3,3,3-trifluoropropyl)silane

Introduction

CAS No. :	358-67-8	MDL No. :	MFCD00053175
Formula :	C6H13F3O2Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DIJRHOZMLZRNLM-UHFFFAOYSA-N
M.W :	202.25	Pubchem ID :	67751
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.18
TPSA :	18.46 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.862 mg/ml ; 0.00426 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.526 mg/ml ; 0.0026 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	0.95 mg/ml ; 0.0047 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.33

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

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