2',7'-Dichloro-3',6'-dihydroxy-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one

Introduction

CAS No. :	76-54-0	MDL No. :	MFCD00005047
Formula :	C20H10Cl2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VFNKZQNIXUFLBC-UHFFFAOYSA-N
M.W :	401.20	Pubchem ID :	64944
Synonyms :		Chemical Name :	2',7'-Dichloro-3',6'-dihydroxy-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.76
TPSA :	75.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	4.68
Log Po/w (WLOGP) :	4.86
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	4.63
Consensus Log Po/w :	4.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.77
Solubility :	0.000683 mg/ml ; 0.0000017 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.0
Solubility :	0.000398 mg/ml ; 0.000000992 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.34
Solubility :	0.0000185 mg/ml ; 0.000000046 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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