Ethyl 4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

Introduction

CAS No. :	869067-01-6	MDL No. :	MFCD11977144
Formula :	C9H9N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YAGFPWGVDOXLLW-UHFFFAOYSA-N
M.W :	207.19	Pubchem ID :	135905228
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.9
TPSA :	76.46 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) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.2
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	4.73 mg/ml ; 0.0228 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	5.17 mg/ml ; 0.0249 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	1.62 mg/ml ; 0.0078 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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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