Tris(1H-benzo[d][1,2,3]triazol-1-yl)methane

Introduction

CAS No. :	88088-95-3	MDL No. :	MFCD00514776
Formula :	C19H13N9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VENLCXAGJRTBFL-UHFFFAOYSA-N
M.W :	367.37	Pubchem ID :	3733734
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	27
Fraction Csp3 :	0.05
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	102.53
TPSA :	92.13 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	4.67
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.69
Solubility :	0.00755 mg/ml ; 0.0000206 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.87
Solubility :	0.00497 mg/ml ; 0.0000135 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.38
Solubility :	0.00155 mg/ml ; 0.00000421 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.61

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P302+P352-P337+P313-P304+P340-P312-P280-P332+P313-P210	UN#:	1325
Hazard Statements:	H228-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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