1-(Triisopropylsilyl)-1H-pyrrole

Introduction

CAS No. :	87630-35-1	MDL No. :	MFCD00054932
Formula :	C13H25NSi	Boiling Point :	No data available
Linear Structure Formula :	C4H4NSi(C3H7)3	InChI Key :	FBQURXLBJJNDBX-UHFFFAOYSA-N
M.W :	223.43	Pubchem ID :	145136
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	72.02
TPSA :	4.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	5.08
Log Po/w (WLOGP) :	4.51
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.00873 mg/ml ; 0.0000391 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.93
Solubility :	0.00265 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0971 mg/ml ; 0.000435 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.54

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302+H332-H319	Packing Group:
GHS Pictogram:

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