tert-Butyl(3-chloropropoxy)dimethylsilane

Introduction

CAS No. :	89031-82-3	MDL No. :	MFCD09909983
Formula :	C9H21ClOSi	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LROUBCOBLAPPAT-UHFFFAOYSA-N
M.W :	208.80	Pubchem ID :	11009160
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.13
TPSA :	9.23 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) :	-4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.13 mg/ml ; 0.000624 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0418 mg/ml ; 0.0002 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0594 mg/ml ; 0.000284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.28

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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