Ammonium oxalate

Introduction

CAS No. :	1113-38-8	MDL No. :	MFCD00013308
Formula :	C2H8N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VBIXEXWLHSRNKB-UHFFFAOYSA-N
M.W :	124.10	Pubchem ID :	14213
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	23.36
TPSA :	80.26 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) :	-11.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-6.27
Log Po/w (WLOGP) :	-2.76
Log Po/w (MLOGP) :	-10.52
Log Po/w (SILICOS-IT) :	-0.97
Consensus Log Po/w :	-4.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	3.41
Solubility :	317000.0 mg/ml ; 2550.0 mol/l
Class :	Highly soluble
Log S (Ali) :	5.27
Solubility :	23100000.0 mg/ml ; 186000.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.47
Solubility :	3660.0 mg/ml ; 29.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

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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