Methyl 5-bromo-7-azaindole-6-carboxylate

Introduction

CAS No. :	1408074-64-5	MDL No. :	MFCD21606695
Formula :	C9H7BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AUMFEXBMSDHVRO-UHFFFAOYSA-N
M.W :	255.07	Pubchem ID :	72208053
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.07
TPSA :	54.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	2.51
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) :	-3.14
Solubility :	0.183 mg/ml ; 0.000716 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.268 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.0365 mg/ml ; 0.000143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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