3,3',3''-(1,3,5-Triazinane-1,3,5-triyl)tris(N,N-dimethylpropan-1-amine)

Introduction

CAS No. :	15875-13-5	MDL No. :	MFCD00059766
Formula :	C18H42N6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FZQMJOOSLXFQSU-UHFFFAOYSA-N
M.W :	342.57	Pubchem ID :	85160
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	115.65
TPSA :	19.44 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.91
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	-0.51
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	2.3 mg/ml ; 0.0067 mol/l
Class :	Soluble
Log S (Ali) :	-1.61
Solubility :	8.42 mg/ml ; 0.0246 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.748 mg/ml ; 0.00218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.99

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	3267
Hazard Statements:	H312-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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