Ethyl 5-bromo-1H-pyrrolo-[2,3-c]-pyridine-2-carboxylate

Introduction

CAS No. :	800401-70-1	MDL No. :	MFCD12031217
Formula :	C10H9BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INZFCWYCQKQUMU-UHFFFAOYSA-N
M.W :	269.10	Pubchem ID :	50998338
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.88
TPSA :	54.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.116 mg/ml ; 0.000429 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.117 mg/ml ; 0.000434 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0153 mg/ml ; 0.0000569 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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