Sodium 2'-(dicyclohexylphosphino)-2,6-dimethoxy-[1,1'-biphenyl]-3-sulfonate hydrate

Introduction

CAS No. :	1049726-96-6	MDL No. :	MFCD07781994
Formula :	C26H36NaO6PS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MAPQBSXKBDVINV-UHFFFAOYSA-M
M.W :	530.59	Pubchem ID :	23693092
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.54
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	138.04
TPSA :	106.86 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.49
Log Po/w (XLOGP3) :	4.96
Log Po/w (WLOGP) :	7.06
Log Po/w (MLOGP) :	3.64
Log Po/w (SILICOS-IT) :	5.65
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.05
Solubility :	0.000477 mg/ml ; 0.000000899 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.94
Solubility :	0.0000606 mg/ml ; 0.000000114 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.33
Solubility :	0.0000245 mg/ml ; 0.0000000462 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.86

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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