2-Methyl-1-((3-nitroquinolin-4-yl)amino)propan-2-ol

Introduction

CAS No. :	129655-57-8	MDL No. :	MFCD22044569
Formula :	C13H15N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UUIJTARFZIWNCK-UHFFFAOYSA-N
M.W :	261.28	Pubchem ID :	13958342
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.31
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.49
TPSA :	90.97 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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	0.05
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.183 mg/ml ; 0.000701 mol/l
Class :	Soluble
Log S (Ali) :	-4.05
Solubility :	0.0235 mg/ml ; 0.0000901 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0425 mg/ml ; 0.000163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.48

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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