benzo[d]oxazol-2(3H)-one

Introduction

CAS No. :	59-49-4	MDL No. :	MFCD00005716
Formula :	C7H5NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ASSKVPFEZFQQNQ-UHFFFAOYSA-N
M.W :	135.12	Pubchem ID :	6043
Synonyms :	2-Benzoxazolone;1,3-Benzoxazol-2(3H)-one;2-Hydroxybenzoxazole	Chemical Name :	benzo[d]oxazol-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.03
TPSA :	46.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.412 mg/ml ; 0.00305 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.476 mg/ml ; 0.00353 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	0.666 mg/ml ; 0.00493 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine