5070-13-3 Bis(4-nitrophenyl) carbonate

Introduction

CAS No. :	5070-13-3	MDL No. :	MFCD00007322
Formula :	C13H8N2O7	Boiling Point :	-
Linear Structure Formula :	CO(OC6H4NO2)2	InChI Key :	ACBQROXDOHKANW-UHFFFAOYSA-N
M.W :	304.21	Pubchem ID :	78756
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.18
TPSA :	127.17 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 :	Yes
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	-1.87
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0475 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (Ali) :	-5.64
Solubility :	0.000704 mg/ml ; 0.00000231 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.09
Solubility :	0.246 mg/ml ; 0.000809 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.3

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

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