Trimethoxy[2-(7-oxabicyclo[4.1.0]hept-3-yl)ethyl]silane

Introduction

CAS No. :	3388-04-3	MDL No. :	MFCD00014485
Formula :	C11H22O4Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DQZNLOXENNXVAD-UHFFFAOYSA-N
M.W :	246.38	Pubchem ID :	18819
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.97
TPSA :	40.22 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.72 mg/ml ; 0.00698 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	1.11 mg/ml ; 0.0045 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	3.16 mg/ml ; 0.0128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.67

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P261-P273-P280-P308+P313-P333+P313	UN#:	2810
Hazard Statements:	H317-H341-H350-H412	Packing Group:	Ⅲ
GHS Pictogram:

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