91644-13-2|5-((2-(Methylamino)-5-nitrophenyl)amino)-5-oxopentanoic acid

Introduction

CAS No. :	91644-13-2	MDL No. :	MFCD09840668
Formula :	C12H15N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IEBOWQSCVIKQHZ-UHFFFAOYSA-N
M.W :	281.27	Pubchem ID :	13086947
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	75.08
TPSA :	124.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	-0.92
Consensus Log Po/w :	0.51

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	5.37 mg/ml ; 0.0191 mol/l
Class :	Very soluble
Log S (Ali) :	-2.89
Solubility :	0.365 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.444 mg/ml ; 0.00158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

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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