3-Bromo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

Introduction

CAS No. :	1211589-13-7	MDL No. :	MFCD18256432
Formula :	C7H5BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OQBWNLYBVXMBDO-UHFFFAOYSA-N
M.W :	213.03	Pubchem ID :	71302916
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.89
TPSA :	41.99 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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	3.11 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (Ali) :	-0.88
Solubility :	28.1 mg/ml ; 0.132 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.0898 mg/ml ; 0.000422 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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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