1H-Benzo[d][1,2,3]triazole

Introduction

CAS No. :	95-14-7	MDL No. :	MFCD00005699
Formula :	C6H5N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QRUDEWIWKLJBPS-UHFFFAOYSA-N
M.W :	119.12	Pubchem ID :	7220
Synonyms :		Chemical Name :	1H-Benzo[d][1,2,3]triazole

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.89
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.16 mg/ml ; 0.00974 mol/l
Class :	Soluble
Log S (Ali) :	-1.57
Solubility :	3.24 mg/ml ; 0.0272 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.387 mg/ml ; 0.00325 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P280-P301+P312-P305+P351+P338-P330-P337+P313-P403-P501	UN#:	3077
Hazard Statements:	H302-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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