1,3,5-Trimethyl-1,3,5-triazinane

Introduction

CAS No. :	108-74-7	MDL No. :	MFCD00006057
Formula :	C6H15N3	Boiling Point :	-
Linear Structure Formula :	(CH3N)3(CH2)3	InChI Key :	DPMZXMBOYHBELT-UHFFFAOYSA-N
M.W :	129.20	Pubchem ID :	7952
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.27
TPSA :	9.72 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	-1.47
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	-0.65
Consensus Log Po/w :	-0.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.89
Solubility :	16.5 mg/ml ; 0.128 mol/l
Class :	Very soluble
Log S (Ali) :	-0.17
Solubility :	87.3 mg/ml ; 0.675 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.16
Solubility :	185.0 mg/ml ; 1.44 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P261-P305+P351+P338	UN#:	2920
Hazard Statements:	H225-H315-H318-H335	Packing Group:	Ⅱ
GHS Pictogram:

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