5-Chlorobenzo[d]oxazol-2(3H)-one

Introduction

CAS No. :	95-25-0	MDL No. :	MFCD00005717
Formula :	C7H4ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZFWDZFKRBELIQ-UHFFFAOYSA-N
M.W :	169.57	Pubchem ID :	2733
Synonyms :	NSC 26189	Chemical Name :	5-Chlorobenzo[d]oxazol-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	11
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 :	41.84
TPSA :	46.0 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.403 mg/ml ; 0.00237 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	0.716 mg/ml ; 0.00422 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.0629 mg/ml ; 0.000371 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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