Methyl 1-oxo-1,3-dihydroisobenzofuran-5-carboxylate

Introduction

CAS No. :	23405-32-5	MDL No. :	MFCD11046461
Formula :	C10H8O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DEVJBGUKNZVBFW-UHFFFAOYSA-N
M.W :	192.17	Pubchem ID :	23299433
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.05
TPSA :	52.6 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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	4.55 mg/ml ; 0.0237 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	8.98 mg/ml ; 0.0467 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.423 mg/ml ; 0.0022 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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