224789-21-3|2-(2-Ethoxyphenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(3H)-one

Introduction

CAS No. :	224789-21-3	MDL No. :	MFCD09833131
Formula :	C17H20N4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YRRWQMBIMZMVDB-UHFFFAOYSA-N
M.W :	312.37	Pubchem ID :	135406983
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.35
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.89
TPSA :	72.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	3.6
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.0387 mg/ml ; 0.000124 mol/l
Class :	Soluble
Log S (Ali) :	-4.33
Solubility :	0.0147 mg/ml ; 0.000047 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.87
Solubility :	0.000426 mg/ml ; 0.00000136 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.3

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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