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

Introduction

CAS No. :	883-39-6	MDL No. :	MFCD01924397
Formula :	C12H9N3	Boiling Point :	-
Linear Structure Formula :	(C6H4N3)(C6H5)	InChI Key :	ZBJLUVHQIPUCPM-UHFFFAOYSA-N
M.W :	195.22	Pubchem ID :	136693
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.87
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) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0643 mg/ml ; 0.00033 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.158 mg/ml ; 0.00081 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0114 mg/ml ; 0.0000583 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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