2,2'-((4-Fluoro-3-nitrophenyl)azanediyl)diethanol

Introduction

CAS No. :	29705-38-2	MDL No. :	MFCD07787555
Formula :	C10H13FN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZZJIOLHDWAXCSE-UHFFFAOYSA-N
M.W :	244.22	Pubchem ID :	122457
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.37
TPSA :	89.52 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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	-0.78
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	7.03 mg/ml ; 0.0288 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	2.68 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.87
Solubility :	3.3 mg/ml ; 0.0135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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