4-Bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

Introduction

CAS No. :	1159982-14-5	MDL No. :	MFCD11046238
Formula :	C8H4BrN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FISOZTLOLLQPFJ-UHFFFAOYSA-N
M.W :	222.04	Pubchem ID :	45790299
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.51
TPSA :	52.47 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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.31 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.81 mg/ml ; 0.00365 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0309 mg/ml ; 0.000139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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