6-Methoxy-8-nitroquinoline

Introduction

CAS No. :	85-81-4	MDL No. :	MFCD00006802
Formula :	C10H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	204.18	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.06
TPSA :	67.94 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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	1.37

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 :	0.462 mg/ml ; 0.00226 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.246 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.124 mg/ml ; 0.00061 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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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