Methoxatin Disodium

Introduction

CAS No. :	122628-50-6	MDL No. :	MFCD00151711
Formula :	C14H4N2Na2O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UFVBOGYDCJNLPM-UHFFFAOYSA-L
M.W :	374.17	Pubchem ID :	3078772
Synonyms :	PQQ disodium salt;Methoxatin disodium salt	Chemical Name :	Methoxatin Disodium

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.68
TPSA :	180.38 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) :	-8.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-12.87
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	-2.12
Log Po/w (MLOGP) :	-2.7
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	-3.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	2.14 mg/ml ; 0.00571 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.193 mg/ml ; 0.000516 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.18
Solubility :	2.49 mg/ml ; 0.00667 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

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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