2-Methyl-8-nitroquinoline

Introduction

CAS No. :	881-07-2	MDL No. :	MFCD00006764
Formula :	C10H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UHPGVDHXHDPYQP-UHFFFAOYSA-N
M.W :	188.18	Pubchem ID :	13433
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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.356 mg/ml ; 0.00189 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.266 mg/ml ; 0.00142 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 :	1.77

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	1759
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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