4,7-Dichloro-1,3-dioxo-1,3-dihydroisobenzofuran-5-carboxylic acid

Introduction

CAS No. :	81742-10-1	MDL No. :	MFCD28962732
Formula :	C9H2Cl2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OCUQMPDZMXSVFG-UHFFFAOYSA-N
M.W :	261.02	Pubchem ID :	15883776
Synonyms :		Chemical Name :	4,7-Dichloro-1,3-dioxo-1,3-dihydroisobenzofuran-5-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.17
TPSA :	80.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.47
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	1.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.277 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.106 mg/ml ; 0.000404 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.219 mg/ml ; 0.000839 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.17

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

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