4-Bromo-2-methylisoquinolin-1(2H)-one

Introduction

CAS No. :	33930-63-1	MDL No. :	MFCD00489133
Formula :	C10H8BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YCYRWLPOFCNZPY-UHFFFAOYSA-N
M.W :	238.08	Pubchem ID :	311858
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 :	0.0
Molar Refractivity :	57.17
TPSA :	22.0 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	2.65
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.189 mg/ml ; 0.000792 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	2.29 mg/ml ; 0.00964 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0223 mg/ml ; 0.0000938 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

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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