5-(4,6-Dimorpholino-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine

Introduction

CAS No. :	1225037-39-7	MDL No. :	MFCD28902193
Formula :	C17H20F3N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ADGGYDAFIHSYFI-UHFFFAOYSA-N
M.W :	411.38	Pubchem ID :	58507717
Synonyms :	PQR309;PI3K-IN-2	Chemical Name :	5-(4,6-Dimorpholino-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.53
Num. rotatable bonds :	4
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.92
TPSA :	102.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.241 mg/ml ; 0.000585 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.391 mg/ml ; 0.000951 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0239 mg/ml ; 0.0000581 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

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

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