4-Nitro-1H-1,2,3-benzotriazole

Introduction

CAS No. :	6299-39-4	MDL No. :	MFCD00160033
Formula :	C6H4N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UTMDJGPRCLQPBT-UHFFFAOYSA-N
M.W :	164.12	Pubchem ID :	80533
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.71
TPSA :	87.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.29
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	-0.6
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	1.92 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (Ali) :	-2.35
Solubility :	0.731 mg/ml ; 0.00445 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	2.01 mg/ml ; 0.0123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P273-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P363-P391-P403+P233-P405-P501	UN#:	3077
Hazard Statements:	H302+H312+H332-H340-H411	Packing Group:	Ⅲ
GHS Pictogram:

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