4-Methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one

Introduction

CAS No. :	1243415-14-6	MDL No. :	MFCD14706806
Formula :	C8H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NKPXFSLXXRPFKL-UHFFFAOYSA-N
M.W :	150.18	Pubchem ID :	71464185
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.3
TPSA :	34.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	6.76 mg/ml ; 0.045 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	32.8 mg/ml ; 0.219 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	3.06 mg/ml ; 0.0204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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