1-Benzyl-1H-benzo[d][1,2,3]triazole

Introduction

CAS No. :	4706-43-8	MDL No. :	MFCD00227101
Formula :	C13H11N3	Boiling Point :	-
Linear Structure Formula :	C6H4N3CH2C6H5	InChI Key :	OQVSPZZIBWDHOF-UHFFFAOYSA-N
M.W :	209.25	Pubchem ID :	521212
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.28
TPSA :	30.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0651 mg/ml ; 0.000311 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.14 mg/ml ; 0.000669 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.64
Solubility :	0.00478 mg/ml ; 0.0000229 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

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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