(Iodoethynyl)trimethylsilane

Introduction

CAS No. :	18163-47-8	MDL No. :	MFCD00274201
Formula :	C5H9ISi	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNIRHTRSZDSMOF-UHFFFAOYSA-N
M.W :	224.11	Pubchem ID :	140341
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.14
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.139 mg/ml ; 0.00062 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.347 mg/ml ; 0.00155 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.46 mg/ml ; 0.00652 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.06

Signal Word:	Danger	Class:	3
Precautionary Statements:	P280	UN#:	1993
Hazard Statements:	H225-H302-H312-H317-H332	Packing Group:	Ⅲ
GHS Pictogram:

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