1-Chloro-6-methoxyisoquinolin-3(2H)-one

Introduction

CAS No. :	55086-31-2	MDL No. :	MFCD27925324
Formula :	C10H8ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SAFXBUQQGYMWAJ-UHFFFAOYSA-N
M.W :	209.63	Pubchem ID :	25242078
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.07
TPSA :	42.09 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	1.03 mg/ml ; 0.00492 mol/l
Class :	Soluble
Log S (Ali) :	-1.6
Solubility :	5.3 mg/ml ; 0.0253 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.36
Solubility :	0.00919 mg/ml ; 0.0000439 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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