Sodium 4,4'-(propane-2,2-diyl)diphenolate

Introduction

CAS No. :	2444-90-8	MDL No. :	MFCD01763349
Formula :	C15H14Na2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WGMBWDBRVAKMOO-UHFFFAOYSA-L
M.W :	272.25	Pubchem ID :	17127
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.66
TPSA :	46.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-20.85
Log Po/w (XLOGP3) :	3.32
Log Po/w (WLOGP) :	4.3
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	-1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0302 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0295 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.59
Solubility :	0.00692 mg/ml ; 0.0000254 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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