3847-57-2 Sodium 4-nitrobenzoate

Introduction

CAS No. :	3847-57-2	MDL No. :	MFCD00797416
Formula :	C7H4NNaO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UFLMJULGUPSTCY-UHFFFAOYSA-M
M.W :	189.10	Pubchem ID :	77456
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.28
TPSA :	85.95 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.2
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	-0.93
Consensus Log Po/w :	-1.76

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.731 mg/ml ; 0.00387 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.0911 mg/ml ; 0.000482 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	13.5 mg/ml ; 0.0716 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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