Sodium 4-hydroxybenzoate

Introduction

CAS No. :	114-63-6	MDL No. :	MFCD00016530
Formula :	C7H5NaO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZLVSYODPTJZFMK-UHFFFAOYSA-M
M.W :	160.10	Pubchem ID :	16219477
Synonyms :		Chemical Name :	Sodium 4-hydroxybenzoate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.48
TPSA :	60.36 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-5.99
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	-0.24
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	-0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.09 mg/ml ; 0.00683 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.557 mg/ml ; 0.00348 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	10.9 mg/ml ; 0.0681 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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