Bis(1H-benzo[d][1,2,3]triazol-5-yl)methane

Introduction

CAS No. :	15805-10-4	MDL No. :	MFCD00758857
Formula :	C13H10N6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWASLBFJTMJYHF-UHFFFAOYSA-N
M.W :	250.26	Pubchem ID :	85114
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.79
TPSA :	83.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.114 mg/ml ; 0.000457 mol/l
Class :	Soluble
Log S (Ali) :	-3.57
Solubility :	0.0674 mg/ml ; 0.000269 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.61
Solubility :	0.000619 mg/ml ; 0.00000247 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.02

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P280-P370+P378	UN#:	1325
Hazard Statements:	H228	Packing Group:	Ⅲ
GHS Pictogram:

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