Sodium ((1,4-phenylenebis(methanylylidene))bis(7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl-3-ylidene

Introduction

CAS No. :	90458-75-6	MDL No. :	MFCD30573899
Formula :	C28H32Na2O8S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	606.66	Pubchem ID :	-
Synonyms :		Chemical Name :	Sodium ((1,4-phenylenebis(methanylylidene))bis(7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl-3-ylidene))dimethanesulfonate

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	141.42
TPSA :	165.3 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) :	-7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-23.72
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	5.5
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	4.02
Consensus Log Po/w :	-1.62

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.25
Solubility :	0.00341 mg/ml ; 0.00000562 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.21
Solubility :	0.000376 mg/ml ; 0.000000619 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.41
Solubility :	0.000235 mg/ml ; 0.000000387 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	6.7

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

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