1,3,5-Trimethyl-1,3,5-tris(3,3,3-trifluoropropyl)cyclotrisiloxane

Introduction

CAS No. :	2374-14-3	MDL No. :	MFCD00054667
Formula :	C12H21F9O3Si3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	URZHQOCYXDNFGN-UHFFFAOYSA-N
M.W :	468.54	Pubchem ID :	75410
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	12.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.12
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.39
Log Po/w (XLOGP3) :	7.4
Log Po/w (WLOGP) :	9.9
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	5.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.81
Solubility :	0.0000721 mg/ml ; 0.000000154 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.81
Solubility :	0.00000723 mg/ml ; 0.0000000154 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.51
Solubility :	0.00144 mg/ml ; 0.00000308 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.06

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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