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

Introduction

CAS No. :	942070-47-5	MDL No. :	MFCD12407268
Formula :	C18H25BN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FWSVXYOMGFESAP-UHFFFAOYSA-N
M.W :	344.21	Pubchem ID :	53217196
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.56
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.41
TPSA :	62.58 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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.52
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.022 mg/ml ; 0.000064 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.52
Solubility :	0.0104 mg/ml ; 0.0000303 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.55
Solubility :	0.00972 mg/ml ; 0.0000282 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

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

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