(S)-5-Hydroxy-2,2,8-trimethyl-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-p

Introduction

CAS No. :	80681-44-3	MDL No. :	MFCD11042255
Formula :	C21H26O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QVUPQEXKTXSMKX-JJDILSOYSA-N
M.W :	438.43	Pubchem ID :	10478277
Synonyms :	Hamaudol 3-glucoside	Chemical Name :	(S)-5-Hydroxy-2,2,8-trimethyl-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.57
Num. rotatable bonds :	3
Num. H-bond acceptors :	10.0
Num. H-bond donors :	5.0
Molar Refractivity :	106.82
TPSA :	159.05 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	-0.29
Log Po/w (MLOGP) :	-1.65
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.512 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.159 mg/ml ; 0.000362 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	2.55 mg/ml ; 0.00582 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.48

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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