(1-Chloro-4-hydroxyisoquinoline-3-carbonyl)glycine

Introduction

CAS No. :	223387-75-5	MDL No. :	MFCD23136998
Formula :	C12H9ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OUQVKRKGTAUJQA-UHFFFAOYSA-N
M.W :	280.66	Pubchem ID :	6914666
Synonyms :	IOX3;YM311	Chemical Name :	(1-Chloro-4-hydroxyisoquinoline-3-carbonyl)glycine

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	68.35
TPSA :	99.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.156 mg/ml ; 0.000555 mol/l
Class :	Soluble
Log S (Ali) :	-4.19
Solubility :	0.018 mg/ml ; 0.000064 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0852 mg/ml ; 0.000303 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.0

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

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