6931-19-7 5-Methoxyquinoline

Introduction

CAS No. :	6931-19-7	MDL No. :	MFCD02752664
Formula :	C10H9NO	Boiling Point :	No data available
Linear Structure Formula :	C6H3OCH3C3NH3	InChI Key :	ZFVRPAOFSPXEIM-UHFFFAOYSA-N
M.W :	159.18	Pubchem ID :	594377
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.24
TPSA :	22.12 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	2.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.483 mg/ml ; 0.00303 mol/l
Class :	Soluble
Log S (Ali) :	-1.89
Solubility :	2.03 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0243 mg/ml ; 0.000153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H315	Packing Group:
GHS Pictogram:

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