848133-75-5|N-(3-Cyano-7-ethoxy-4-hydroxyquinolin-6-yl)acetamide

Introduction

CAS No. :	848133-75-5	MDL No. :	MFCD09029047
Formula :	C14H13N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OVURAHRGGCJNEB-UHFFFAOYSA-N
M.W :	271.27	Pubchem ID :	11459935
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.21
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.09
TPSA :	95.24 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.609 mg/ml ; 0.00225 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.159 mg/ml ; 0.000586 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.02 mg/ml ; 0.0000738 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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