18052-76-1 1-(Trimethoxysilyl)naphthalene

Introduction

CAS No. :	18052-76-1	MDL No. :	MFCD03411254
Formula :	C13H16O3Si	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZSOVVFMGSCDMIF-UHFFFAOYSA-N
M.W :	248.35	Pubchem ID :	11954884
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.23
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.18
TPSA :	27.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0663 mg/ml ; 0.000267 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0854 mg/ml ; 0.000344 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.57
Solubility :	0.00675 mg/ml ; 0.0000272 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.65

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

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