3-Bromo-1-(triisopropylsilyl)pyrrole

Introduction

CAS No. :	87630-36-2	MDL No. :	MFCD01321136
Formula :	C13H24BrNSi	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CNAUTMPRKBSDLH-UHFFFAOYSA-N
M.W :	302.33	Pubchem ID :	2763302
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.69
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.72
TPSA :	4.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.67
Log Po/w (XLOGP3) :	5.77
Log Po/w (WLOGP) :	5.27
Log Po/w (MLOGP) :	3.65
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	4.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.32
Solubility :	0.00146 mg/ml ; 0.00000482 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.64
Solubility :	0.000689 mg/ml ; 0.00000228 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0193 mg/ml ; 0.0000638 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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