4,4',4''-(1,3,5-Triazine-2,4,6-triyl)trianiline

Introduction

CAS No. :	14544-47-9	MDL No. :	MFCD04116311
Formula :	C21H18N6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHSQATVVMVBGNS-UHFFFAOYSA-N
M.W :	354.41	Pubchem ID :	1515256
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	109.35
TPSA :	116.73 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 :	Yes
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.0163 mg/ml ; 0.0000461 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.03
Solubility :	0.00329 mg/ml ; 0.00000928 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.71
Solubility :	0.00000688 mg/ml ; 0.0000000194 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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