4-Methoxyfuro[2,3-b]quinoline

Introduction

CAS No. :	484-29-7	MDL No. :	MFCD00221742
Formula :	C12H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WIONIXOBNMDJFJ-UHFFFAOYSA-N
M.W :	199.21	Pubchem ID :	68085
Synonyms :	Dectamine;Dictamine	Chemical Name :	4-Methoxyfuro[2,3-b]quinoline

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.01
TPSA :	35.26 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 :	Yes
Log Kp (skin permeation) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0664 mg/ml ; 0.000333 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.0996 mg/ml ; 0.0005 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00378 mg/ml ; 0.000019 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

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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