3,5-Bis(methoxycarbonyl)benzoic acid

Introduction

CAS No. :	38588-64-6	MDL No. :	MFCD06797584
Formula :	C11H10O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OGZWRRQXMPHWIZ-UHFFFAOYSA-N
M.W :	238.19	Pubchem ID :	12411418
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.96
TPSA :	89.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	2.54 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (Ali) :	-2.63
Solubility :	0.555 mg/ml ; 0.00233 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	2.79 mg/ml ; 0.0117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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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