(S)-4-Methoxy-7-methyl-2-(2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran

Introduction

CAS No. :	84272-85-5	MDL No. :	MFCD10566635
Formula :	C22H28O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QVGFPTYGKPLXPK-OOBAEQHESA-N
M.W :	452.45	Pubchem ID :	21670038
Synonyms :	4'-O-β-D-Glucosyl-5-O-methylvisamminol	Chemical Name :	(S)-4-Methoxy-7-methyl-2-(2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-2,3-dihydro-5H-furo[3,2-g]chromen-5-one

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.59
Num. rotatable bonds :	5
Num. H-bond acceptors :	10.0
Num. H-bond donors :	4.0
Molar Refractivity :	111.29
TPSA :	148.05 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) :	-8.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	0.01
Log Po/w (MLOGP) :	-1.43
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	0.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.832 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.483 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.892 mg/ml ; 0.00197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.59

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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