1,3-Dioxo-1,3-dihydroisobenzofuran-5-carbonyl chloride

Introduction

CAS No. :	1204-28-0	MDL No. :	MFCD00005924
Formula :	C9H3ClO4	Boiling Point :	-
Linear Structure Formula :	C6H3(C2O3)COCl	InChI Key :	NJMOHBDCGXJLNJ-UHFFFAOYSA-N
M.W :	210.57	Pubchem ID :	70998
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.37
TPSA :	60.44 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.62 mg/ml ; 0.00295 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.432 mg/ml ; 0.00205 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.193 mg/ml ; 0.000916 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P261-P264-P270-P271-P280-P301+P312-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P312-P321-P322-P330-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H312-H314-H332	Packing Group:	Ⅲ
GHS Pictogram:

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