(((2-Nitro-1,4-phenylene)bis(oxy))bis(methylene))dibenzene

Introduction

CAS No. :	51792-85-9	MDL No. :	MFCD00082778
Formula :	C20H17NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QDZFMSSFDIBXED-UHFFFAOYSA-N
M.W :	335.35	Pubchem ID :	350342
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.22
TPSA :	64.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	4.68
Log Po/w (WLOGP) :	4.45
Log Po/w (MLOGP) :	3.89
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	3.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.94
Solubility :	0.00386 mg/ml ; 0.0000115 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.76
Solubility :	0.000586 mg/ml ; 0.00000175 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.07
Solubility :	0.0000284 mg/ml ; 0.0000000847 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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