1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

Introduction

CAS No. :	1220696-34-3	MDL No. :	MFCD16995982
Formula :	C14H19BN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HQQDRRKOLDTGHY-UHFFFAOYSA-N
M.W :	258.12	Pubchem ID :	59534722
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.47
TPSA :	36.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.186 mg/ml ; 0.00072 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.581 mg/ml ; 0.00225 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0217 mg/ml ; 0.0000839 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.95

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

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