1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Introduction

CAS No. :	6147-11-1	MDL No. :	MFCD00135200
Formula :	C24H26O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GNRIZKKCNOBBMO-UHFFFAOYSA-N
M.W :	410.46	Pubchem ID :	5281650
Synonyms :	alpha-Mangostin;NSC 27593;NSC 30552;NSC 139154	Chemical Name :	1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	119.99
TPSA :	100.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.14
Log Po/w (XLOGP3) :	6.27
Log Po/w (WLOGP) :	5.09
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	5.52
Consensus Log Po/w :	4.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.35
Solubility :	0.000183 mg/ml ; 0.000000446 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.16
Solubility :	0.00000284 mg/ml ; 0.0000000069 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.14
Solubility :	0.000297 mg/ml ; 0.000000723 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P273-P270-P264-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302-H413	Packing Group:	N/A
GHS Pictogram:

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