6-Bromo-3-methylisoquinolin-1(2H)-one

Introduction

CAS No. :	872018-40-1	MDL No. :	MFCD26397758
Formula :	C10H8BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FHJSEWHWEJNWAY-UHFFFAOYSA-N
M.W :	238.08	Pubchem ID :	57551814
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.23
TPSA :	32.86 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	2.65
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.0954 mg/ml ; 0.000401 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.442 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.85
Solubility :	0.00333 mg/ml ; 0.000014 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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