5-Amino-3',6'-dihydroxy-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one

Introduction

CAS No. :	3326-34-9	MDL No. :	MFCD00005052
Formula :	C20H13NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GZAJOEGTZDUSKS-UHFFFAOYSA-N
M.W :	347.32	Pubchem ID :	76845
Synonyms :	5-AF	Chemical Name :	5-Amino-3',6'-dihydroxy-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	93.15
TPSA :	102.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0204 mg/ml ; 0.0000586 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.54
Solubility :	0.0101 mg/ml ; 0.0000291 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.79
Solubility :	0.000567 mg/ml ; 0.00000163 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.88

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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