Pyrrolo[2,1-f][1,2,4]triazine-2,4(1H,3H)-dione

Introduction

CAS No. :	918538-04-2	MDL No. :	MFCD11053713
Formula :	C6H5N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AQTRWCPNROUMPO-UHFFFAOYSA-N
M.W :	151.12	Pubchem ID :	15604988
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.64
TPSA :	70.13 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) :	0.74
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	-0.68
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.14

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 :	6.74 mg/ml ; 0.0446 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	16.1 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	4.67 mg/ml ; 0.0309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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