1,2,3,4-Tetrahydropyrrolo[1,2-a]pyrazine

Introduction

CAS No. :	71257-38-0	MDL No. :	MFCD00296976
Formula :	C7H10N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YZBDXDPBLIQCJY-UHFFFAOYSA-N
M.W :	122.17	Pubchem ID :	1549128
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.07
TPSA :	16.96 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	-0.23
Log Po/w (WLOGP) :	0.06
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	16.7 mg/ml ; 0.137 mol/l
Class :	Very soluble
Log S (Ali) :	0.33
Solubility :	262.0 mg/ml ; 2.14 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	2.95 mg/ml ; 0.0242 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3267
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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