1-Chloropyrrolo[1,2-a]pyrazine

Introduction

CAS No. :	136927-64-5	MDL No. :	MFCD12400782
Formula :	C7H5ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UECDOWHLPZJHSY-UHFFFAOYSA-N
M.W :	152.58	Pubchem ID :	15662089
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.2
TPSA :	17.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.168 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.615 mg/ml ; 0.00403 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.316 mg/ml ; 0.00207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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

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