2,2',2''-(1,3,5-Triazinane-1,3,5-triyl)triethanol

Introduction

CAS No. :	4719-04-4	MDL No. :	MFCD01678788
Formula :	C9H21N3O3	Boiling Point :	-
Linear Structure Formula :	C3N3H6(C2H4OH)3	InChI Key :	HUHGPYXAVBJSJV-UHFFFAOYSA-N
M.W :	219.28	Pubchem ID :	104556
Synonyms :		Chemical Name :	2,2',2''-(1,3,5-Triazinane-1,3,5-triyl)triethanol

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	67.18
TPSA :	70.41 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	-1.65
Log Po/w (WLOGP) :	-3.39
Log Po/w (MLOGP) :	-1.34
Log Po/w (SILICOS-IT) :	-1.47
Consensus Log Po/w :	-1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.24
Solubility :	378.0 mg/ml ; 1.72 mol/l
Class :	Highly soluble
Log S (Ali) :	0.68
Solubility :	1060.0 mg/ml ; 4.81 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.57
Solubility :	813.0 mg/ml ; 3.71 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2810
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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