Potassium benzoate

Introduction

CAS No. :	582-25-2	MDL No. :	MFCD00013061
Formula :	C7H5KO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XAEFZNCEHLXOMS-UHFFFAOYSA-M
M.W :	160.21	Pubchem ID :	23661960
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.46
TPSA :	40.13 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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.89
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	0.05
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.654 mg/ml ; 0.00408 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	0.742 mg/ml ; 0.00463 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	3.02 mg/ml ; 0.0189 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338+P310-P332+P313-P362+P364	UN#:
Hazard Statements:	H315-H318	Packing Group:
GHS Pictogram:

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