(1S,4aS,7aS)-Methyl 7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahy

Introduction

CAS No. :	24512-63-8	MDL No. :	MFCD16036219
Formula :	C17H24O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	388.37	Pubchem ID :	-
Synonyms :		Chemical Name :	(1S,4aS,7aS)-Methyl 7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	10.0
Num. H-bond donors :	5.0
Molar Refractivity :	86.89
TPSA :	155.14 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) :	-10.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	-2.34
Log Po/w (WLOGP) :	-2.23
Log Po/w (MLOGP) :	-1.86
Log Po/w (SILICOS-IT) :	-1.91
Consensus Log Po/w :	-1.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-0.38
Solubility :	163.0 mg/ml ; 0.419 mol/l
Class :	Very soluble
Log S (Ali) :	-0.38
Solubility :	162.0 mg/ml ; 0.416 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.69
Solubility :	19100.0 mg/ml ; 49.1 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.8

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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