2-Phenylbenzo[d][1,2]selenazol-3(2H)-one

Introduction

CAS No. :	60940-34-3	MDL No. :
Formula :	C13H9NOSe	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DYEFUKCXAQOFHX-UHFFFAOYSA-N
M.W :	274.18	Pubchem ID :	3194
Synonyms :	SPI-1005;PZ-51;DR 3305;CCG-39161	Chemical Name :	2-Phenylbenzo[d][1,2]selenazol-3(2H)-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.49
TPSA :	22.0 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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.033 mg/ml ; 0.00012 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.347 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.73
Solubility :	0.00511 mg/ml ; 0.0000186 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.82

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P270-P271-P273-P301+P310+P330-P304+P340+P311-P314-P391-P403+P233-P405-P501	UN#:	3283
Hazard Statements:	H301+H331-H373-H410	Packing Group:	Ⅲ
GHS Pictogram:

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