6-Methyl-5-nitroquinoline

Introduction

CAS No. :	23141-61-9	MDL No. :	MFCD00024021
Formula :	C10H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CENBTULRDDPOGR-UHFFFAOYSA-N
M.W :	188.18	Pubchem ID :	90009
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.53
TPSA :	58.71 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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.202 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.105 mg/ml ; 0.000557 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0638 mg/ml ; 0.000339 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338	UN#:	2923
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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