78512-32-0 3',6'-Dihydroxy-5(or 6)-nitro-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one

Introduction

CAS No. :	78512-32-0	MDL No. :	N/A
Formula :	-	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	-	Pubchem ID :	-
Synonyms :		Chemical Name :	3',6'-Dihydroxy-5(or 6)-nitro-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	1
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.57
TPSA :	121.81 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 :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.64
Solubility :	0.00871 mg/ml ; 0.0000231 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.48
Solubility :	0.00124 mg/ml ; 0.0000033 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.5
Solubility :	0.00118 mg/ml ; 0.00000313 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.02

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

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