4-Nitrophenyl hydrogen phenylphosphonate

Introduction

CAS No. :	57072-35-2	MDL No. :	MFCD00057611
Formula :	C12H10NO5P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NRGZTHQFAQCJCQ-UHFFFAOYSA-N
M.W :	279.19	Pubchem ID :	171562
Synonyms :	bis(4-Nitrophenyl) Phenylphosphonate;NPPP;para-Nitrophenyl Phenylphosphonate;p-Nitrophenyl Phenylphosphonate	Chemical Name :	4-Nitrophenyl hydrogen phenylphosphonate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.79
TPSA :	102.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	-0.61
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.211 mg/ml ; 0.000754 mol/l
Class :	Soluble
Log S (Ali) :	-3.92
Solubility :	0.0338 mg/ml ; 0.000121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0935 mg/ml ; 0.000335 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.37

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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