16859-59-9|3-Hydroxyisobenzofuran-1(3H)-one

Introduction

CAS No. :	16859-59-9	MDL No. :	MFCD00956142
Formula :	C8H6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JKNKNWJNCOJPLI-UHFFFAOYSA-N
M.W :	150.13	Pubchem ID :	3804259
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.93
TPSA :	46.53 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	4.39 mg/ml ; 0.0293 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	11.4 mg/ml ; 0.0759 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	2.65 mg/ml ; 0.0177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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