1-Oxo-1,3-dihydroisobenzofuran-5-carbonitrile

Introduction

CAS No. :	82104-74-3	MDL No. :	MFCD01072882
Formula :	C9H5NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XEEGWTLAFIZLSF-UHFFFAOYSA-N
M.W :	159.14	Pubchem ID :	821218
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.48
TPSA :	50.09 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	4.76 mg/ml ; 0.0299 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	11.5 mg/ml ; 0.072 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.355 mg/ml ; 0.00223 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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

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