3-Chloropropyltrimethoxysilane

Introduction

CAS No. :	2530-87-2	MDL No. :	MFCD00000997
Formula :	C6H15ClO3Si	Boiling Point :	-
Linear Structure Formula :	(CH3O)3Si(CH2)3Cl	InChI Key :	OXYZDRAJMHGSMW-UHFFFAOYSA-N
M.W :	198.72	Pubchem ID :	62449
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.88
TPSA :	27.69 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	-0.02
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	4.05 mg/ml ; 0.0204 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	3.13 mg/ml ; 0.0157 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.2
Solubility :	1.25 mg/ml ; 0.00628 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P260-P210-P271-P264-P280-P302+P352-P370+P378-P312-P337+P313-P305+P351+P338-P362+P364-P332+P313-P304+P340+P312-P403+P233-P403+P235-P405	UN#:	N/A
Hazard Statements:	H312-H315-H319-H373-H335-H227	Packing Group:	N/A
GHS Pictogram:

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