1,2-Bis(2-nitrophenyl)ethane

Introduction

CAS No. :	16968-19-7	MDL No. :	MFCD00024296
Formula :	C14H12N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YBOZRPPSBVIHGJ-UHFFFAOYSA-N
M.W :	272.26	Pubchem ID :	28168
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.35
TPSA :	91.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	-0.15
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0251 mg/ml ; 0.000092 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.42
Solubility :	0.00104 mg/ml ; 0.00000381 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.48
Solubility :	0.00893 mg/ml ; 0.0000328 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

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

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