7,7-Difluorotetrahydropyrrolo[1,2-a]pyrazine-1,3(2H,4H)-dione

Introduction

CAS No. :	1624260-16-7	MDL No. :	MFCD27501044
Formula :	C7H8F2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRMLTAJPBIYSSO-UHFFFAOYSA-N
M.W :	190.15	Pubchem ID :	86280158
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.6
TPSA :	49.41 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) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	0.03
Log Po/w (WLOGP) :	-0.57
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	17.4 mg/ml ; 0.0917 mol/l
Class :	Very soluble
Log S (Ali) :	-0.62
Solubility :	45.6 mg/ml ; 0.24 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	9.44 mg/ml ; 0.0497 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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

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