Sodium 3-carboxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate

Introduction

CAS No. :	13114-29-9	MDL No. :	MFCD00072468
Formula :	C8H9NaO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	208.14	Pubchem ID :	-
Synonyms :	Sodium norcantharidin	Chemical Name :	Sodium 3-carboxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.09
TPSA :	89.49 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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-24.06
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	-2.72
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	-0.42
Consensus Log Po/w :	-5.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	1.06 mg/ml ; 0.00459 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.089 mg/ml ; 0.000387 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.89
Solubility :	1800.0 mg/ml ; 7.82 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.19

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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