Tris((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)amine

Introduction

CAS No. :	510758-28-8	MDL No. :	MFCD09265124
Formula :	C30H30N10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WKGZJBVXZWCZQC-UHFFFAOYSA-N
M.W :	530.63	Pubchem ID :	11203363
Synonyms :	TBTA	Chemical Name :	Tris((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)amine

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	33
Fraction Csp3 :	0.2
Num. rotatable bonds :	12
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	150.88
TPSA :	95.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.79
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.8
Solubility :	0.0084 mg/ml ; 0.0000158 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.6
Solubility :	0.0132 mg/ml ; 0.0000248 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.45
Solubility :	0.000000187 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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