Dimethyl (3-oxo-1,3-dihydroisobenzofuran-1-yl)phosphonate

Introduction

CAS No. :	61260-15-9	MDL No. :	MFCD16883476
Formula :	C10H11O5P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KEKUNQAVGWOYDW-UHFFFAOYSA-N
M.W :	242.17	Pubchem ID :	11118213
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.21
TPSA :	71.64 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) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	5.22 mg/ml ; 0.0215 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	8.39 mg/ml ; 0.0346 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.572 mg/ml ; 0.00236 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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