Octahydropyrrolo[1,2-a]pyrazine oxalate

Introduction

CAS No. :	1192657-15-0	MDL No. :	MFCD11841321
Formula :	C9H16N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ICQRBJJQQKEKAZ-UHFFFAOYSA-N
M.W :	216.23	Pubchem ID :	45595825
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	60.33
TPSA :	89.87 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) :	-10.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	-4.65
Log Po/w (WLOGP) :	-1.55
Log Po/w (MLOGP) :	-0.78
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	-1.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.81
Solubility :	14100.0 mg/ml ; 65.3 mol/l
Class :	Highly soluble
Log S (Ali) :	3.39
Solubility :	527000.0 mg/ml ; 2440.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	25.1 mg/ml ; 0.116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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