(Chloromethyl)dimethyl(phenyl)silane

Introduction

CAS No. :	1833-51-8	MDL No. :	MFCD00040858
Formula :	C9H13ClSi	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RJCTVFQQNCNBHG-UHFFFAOYSA-N
M.W :	184.74	Pubchem ID :	74598
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.22
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	3.78
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	3.56
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0425 mg/ml ; 0.00023 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0621 mg/ml ; 0.000336 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.00932 mg/ml ; 0.0000505 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.59

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

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