5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-

Introduction

CAS No. :	113558-15-9	MDL No. :	MFCD15071140
Formula :	C27H30O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGMYNFJANBHLKA-LVKFHIPRSA-N
M.W :	514.52	Pubchem ID :	5488822
Synonyms :	Icariin-II;Icariside-II	Chemical Name :	5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.37
Num. rotatable bonds :	6
Num. H-bond acceptors :	10.0
Num. H-bond donors :	5.0
Molar Refractivity :	135.16
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 :	Yes
Log Kp (skin permeation) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.56
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.14
Solubility :	0.00373 mg/ml ; 0.00000724 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.49
Solubility :	0.000166 mg/ml ; 0.000000322 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.0142 mg/ml ; 0.0000276 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.93

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine