(R)-2-Isopropyl-3,6-dimethoxy-2,5-dihydropyrazine

Introduction

CAS No. :	109838-85-9	MDL No. :	MFCD00040565
Formula :	C9H16N2O2	Boiling Point :	-
Linear Structure Formula :	C4H3N2(CH3O)2CH(CH3)2	InChI Key :	FCFWEOGTZZPCTO-MRVPVSSYSA-N
M.W :	184.24	Pubchem ID :	736066
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.45
TPSA :	43.18 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	4.21 mg/ml ; 0.0229 mol/l
Class :	Very soluble
Log S (Ali) :	-1.87
Solubility :	2.49 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	2.3 mg/ml ; 0.0125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.04

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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