858116-66-2|5-Bromo-1-(triisopropylsilyl)-1H-pyrrolo[2,3-b]pyridine

Introduction

CAS No. :	858116-66-2	MDL No. :	MFCD08688597
Formula :	C16H25BrN2Si	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UJUSITKTVXDVLQ-UHFFFAOYSA-N
M.W :	353.37	Pubchem ID :	24229223
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.56
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.02
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.87
Log Po/w (XLOGP3) :	6.37
Log Po/w (WLOGP) :	5.82
Log Po/w (MLOGP) :	4.18
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	4.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.11
Solubility :	0.000272 mg/ml ; 0.000000771 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.54
Solubility :	0.000103 mg/ml ; 0.000000291 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.47
Solubility :	0.0012 mg/ml ; 0.0000034 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.57

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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