4-(4,6-Dimorpholino-1,3,5-triazin-2-yl)aniline

Introduction

CAS No. :	1197159-91-3	MDL No. :	MFCD27921193
Formula :	C17H22N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OGMSQGCPVLGNIG-UHFFFAOYSA-N
M.W :	342.40	Pubchem ID :	45379087
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.47
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.12
TPSA :	89.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	0.04
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.512 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.869 mg/ml ; 0.00254 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.0573 mg/ml ; 0.000167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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