(3-Bromoprop-1-yn-1-yl)trimethylsilane

Introduction

CAS No. :	38002-45-8	MDL No. :	MFCD00134460
Formula :	C6H11BrSi	Boiling Point :	-
Linear Structure Formula :	BrCH2C2Si(CH3)3	InChI Key :	GAPRPFRDVCCCHR-UHFFFAOYSA-N
M.W :	191.14	Pubchem ID :	642589
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.86
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) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	2.98
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.216 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.367 mg/ml ; 0.00192 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.621 mg/ml ; 0.00325 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235	UN#:	N/A
Hazard Statements:	H227-H315-H319	Packing Group:	N/A
GHS Pictogram:

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