1,6-Dimethyl-3-(4-(trifluoromethyl)phenyl)pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione

Introduction

CAS No. :	878419-78-4	MDL No. :	MFCD07188899
Formula :	C14H10F3N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRVMPTWWKLKLPB-UHFFFAOYSA-N
M.W :	337.26	Pubchem ID :	3164070
Synonyms :		Chemical Name :	1,6-Dimethyl-3-(4-(trifluoromethyl)phenyl)pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.21
Num. rotatable bonds :	2
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.82
TPSA :	82.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.114 mg/ml ; 0.000339 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.2 mg/ml ; 0.000592 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.52
Solubility :	0.0101 mg/ml ; 0.0000301 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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