4,4',4''-(2-Bromoethene-1,1,2-triyl)tris(bromobenzene)

Introduction

CAS No. :	408327-92-4	MDL No. :	MFCD30609578
Formula :	C7H13Cl3Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UBAQOEFFHPLTFD-UHFFFAOYSA-N
M.W :	571.93	Pubchem ID :	127264660
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	117.27
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.61
Log Po/w (XLOGP3) :	8.63
Log Po/w (WLOGP) :	8.29
Log Po/w (MLOGP) :	7.63
Log Po/w (SILICOS-IT) :	7.76
Consensus Log Po/w :	7.38

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-9.18
Solubility :	0.000000378 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.51
Solubility :	0.00000178 mg/ml ; 0.0000000031 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.66
Solubility :	0.0000000124 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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