1-(Methylsulfonyl)-1H-benzo[d][1,2,3]triazole

Introduction

CAS No. :	37073-15-7	MDL No. :	MFCD00595638
Formula :	C7H7N3O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OMMZSDGGKVRGGP-UHFFFAOYSA-N
M.W :	197.21	Pubchem ID :	792044
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.75
TPSA :	73.23 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	0.87

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 :	1.91 mg/ml ; 0.0097 mol/l
Class :	Soluble
Log S (Ali) :	-1.92
Solubility :	2.38 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.84 mg/ml ; 0.00933 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Danger	Class:
Precautionary Statements:	P280-P301+P312+P330-P305+P351+P338+P310	UN#:
Hazard Statements:	H302-H318	Packing Group:
GHS Pictogram:

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