7-Hydroxy-5-methyl-2-(2-oxopropyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-

Introduction

CAS No. :	30861-27-9	MDL No. :	MFCD00869744
Formula :	C19H22O9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	394.37	Pubchem ID :	-
Synonyms :	Aloeresin;Aloe resin B;Aloesin, Aloe resin B, Aloeresin B	Chemical Name :	7-Hydroxy-5-methyl-2-(2-oxopropyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.47
Num. rotatable bonds :	4
Num. H-bond acceptors :	9.0
Num. H-bond donors :	5.0
Molar Refractivity :	96.87
TPSA :	157.66 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	-1.28
Log Po/w (WLOGP) :	-0.87
Log Po/w (MLOGP) :	-2.08
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	-0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	13.1 mg/ml ; 0.0332 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	11.5 mg/ml ; 0.0293 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	2.65 mg/ml ; 0.00673 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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