(1-(Cyclopropylmethoxy)-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbonyl)glycine

Introduction

CAS No. :	1616690-16-4	MDL No. :	MFCD31630836
Formula :	C16H16N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IKRKQQLJYBAPQT-UHFFFAOYSA-N
M.W :	332.31	Pubchem ID :	75593290
Synonyms :	ZYAN1;Taleranol;Desidustat, ZYan1;β-Zearanol;β-Zearalanol;P 1560;ZYAN1-1001	Chemical Name :	(1-(Cyclopropylmethoxy)-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbonyl)glycine

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.31
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	84.56
TPSA :	117.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.903 mg/ml ; 0.00272 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.14 mg/ml ; 0.000421 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.657 mg/ml ; 0.00198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

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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