1,3,5-Tribenzyl-1,3,5-triazinane

Introduction

CAS No. :	2547-66-2	MDL No. :	MFCD00014599
Formula :	C24H27N3	Boiling Point :	No data available
Linear Structure Formula :	(C3H6N3)(CH2C6H5)3	InChI Key :	VWVZIRPJPFJGFE-UHFFFAOYSA-N
M.W :	357.49	Pubchem ID :	75685
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	122.74
TPSA :	9.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.48
Log Po/w (XLOGP3) :	4.89
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	4.03
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	3.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.23
Solubility :	0.00208 mg/ml ; 0.00000583 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.83
Solubility :	0.00529 mg/ml ; 0.0000148 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.44
Solubility :	0.000013 mg/ml ; 0.0000000363 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.7

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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