(1S,4aS,5R,7S,7aS)-4a,5-Dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)te

Introduction

CAS No. :	19210-12-9	MDL No. :	MFCD00017415
Formula :	C24H30O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KVRQGMOSZKPBNS-FMHLWDFHSA-N
M.W :	494.49	Pubchem ID :	5281542
Synonyms :		Chemical Name :	(1S,4aS,5R,7S,7aS)-4a,5-Dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl cinnamate

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	7
Num. H-bond acceptors :	11.0
Num. H-bond donors :	6.0
Molar Refractivity :	118.22
TPSA :	175.37 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) :	-9.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	-0.61
Log Po/w (WLOGP) :	-1.31
Log Po/w (MLOGP) :	-1.31
Log Po/w (SILICOS-IT) :	-1.01
Consensus Log Po/w :	-0.29

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	3.22 mg/ml ; 0.00651 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	1.24 mg/ml ; 0.00251 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.16
Solubility :	716.0 mg/ml ; 1.45 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	6.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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