tert-Butyl 3-bromo-1H-pyrrolo[3,2-c]pyridine-1-carboxylate

Introduction

CAS No. :	192189-16-5	MDL No. :	MFCD16877631
Formula :	C12H13BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CDJLRWSJPXZDKY-UHFFFAOYSA-N
M.W :	297.15	Pubchem ID :	57415820
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.64
TPSA :	44.12 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0597 mg/ml ; 0.000201 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.0992 mg/ml ; 0.000334 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0442 mg/ml ; 0.000149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.25

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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