3,5-Dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-

Introduction

CAS No. :	128988-55-6	MDL No. :	MFCD31697553
Formula :	C27H32O12	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KKZRHUJZVYWXFJ-RGLOOMPQSA-N
M.W :	548.54	Pubchem ID :	14583586
Synonyms :		Chemical Name :	3,5-Dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.44
Num. rotatable bonds :	8
Num. H-bond acceptors :	12.0
Num. H-bond donors :	7.0
Molar Refractivity :	138.0
TPSA :	199.51 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) :	-8.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	-1.6
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.09

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0526 mg/ml ; 0.0000959 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.39
Solubility :	0.00223 mg/ml ; 0.00000407 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0975 mg/ml ; 0.000178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.06

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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