4-Nitrophenyl phosphate disodium salt

Introduction

CAS No. :	4264-83-9	MDL No. :	MFCD00007319
Formula :	C6H4NNa2O6P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VIYFPAMJCJLZKD-UHFFFAOYSA-L
M.W :	263.05	Pubchem ID :	77949
Synonyms :	Para-nitrophenyl phosphate disodium	Chemical Name :	4-Nitrophenyl phosphate disodium salt

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.87
TPSA :	128.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-54.87
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	-0.65
Log Po/w (SILICOS-IT) :	-1.88
Consensus Log Po/w :	-11.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	5.08 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (Ali) :	-2.51
Solubility :	0.813 mg/ml ; 0.00309 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.39
Solubility :	106.0 mg/ml ; 0.404 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.67

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P305+P351+P338+P310	UN#:	1759
Hazard Statements:	H290-H315-H318-H373	Packing Group:	Ⅲ
GHS Pictogram:

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