4-(7-Methoxyquinolin-4-yl)-2-methylphenol

Introduction

CAS No. :	2165340-32-7	MDL No. :	MFCD31689252
Formula :	C17H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNYBTVKYLVLWCB-UHFFFAOYSA-N
M.W :	265.31	Pubchem ID :	135567383
Synonyms :		Chemical Name :	4-(7-Methoxyquinolin-4-yl)-2-methylphenol

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.66
TPSA :	42.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	4.03
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.0122 mg/ml ; 0.0000458 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.38
Solubility :	0.011 mg/ml ; 0.0000413 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.16
Solubility :	0.000184 mg/ml ; 0.000000693 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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