tert-Butyl 5-bromo-3-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

Introduction

CAS No. :	1111637-66-1	MDL No. :	MFCD18260123
Formula :	C13H17BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CJZVQZYRIKGSRJ-UHFFFAOYSA-N
M.W :	313.19	Pubchem ID :	57856359
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.68
TPSA :	42.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.2
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0605 mg/ml ; 0.000193 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.0893 mg/ml ; 0.000285 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0493 mg/ml ; 0.000157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.18

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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