134856-58-9 ((4-Iodophenyl)ethynyl)trimethylsilane

Introduction

CAS No. :	134856-58-9	MDL No. :	MFCD04974026
Formula :	C11H13ISi	Boiling Point :	-
Linear Structure Formula :	(CH3)3SiCCC6H4I	InChI Key :	WOOFAKCCTQIPLK-UHFFFAOYSA-N
M.W :	300.21	Pubchem ID :	11808725
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.38
TPSA :	0.0 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	4.77
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	4.58
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	3.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.05
Solubility :	0.00269 mg/ml ; 0.00000895 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.5
Solubility :	0.00947 mg/ml ; 0.0000315 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.68
Solubility :	0.0062 mg/ml ; 0.0000207 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319-H413	Packing Group:	N/A
GHS Pictogram:

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