Trimethoxy(octadecyl)silane

Introduction

CAS No. :	3069-42-9	MDL No. :	MFCD00043060
Formula :	C21H46O3Si	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SLYCYWCVSGPDFR-UHFFFAOYSA-N
M.W :	374.67	Pubchem ID :	76486
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	20
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	114.18
TPSA :	27.69 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.19
Log Po/w (XLOGP3) :	9.68
Log Po/w (WLOGP) :	7.13
Log Po/w (MLOGP) :	3.81
Log Po/w (SILICOS-IT) :	5.75
Consensus Log Po/w :	6.51

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.94
Solubility :	0.0000429 mg/ml ; 0.000000114 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.18
Solubility :	0.0000000249 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-7.58
Solubility :	0.0000099 mg/ml ; 0.0000000264 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.41

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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