3-Nitroquinolin-2-ol

Introduction

CAS No. :	103029-75-0	MDL No. :	MFCD09754108
Formula :	C9H6N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MZVAAWXYMDEDLD-UHFFFAOYSA-N
M.W :	190.16	Pubchem ID :	9990061
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.59
TPSA :	78.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.155 mg/ml ; 0.000817 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0265 mg/ml ; 0.00014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.589 mg/ml ; 0.0031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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