(3S,4S,5R)-4-((2R,3R)-2,3-Dihydroxy-3-((2S,3R,5R,9R,10R,13R,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-

Introduction

CAS No. :	17086-76-9	MDL No. :	MFCD01683622
Formula :	C29H44O9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	536.65	Pubchem ID :	-
Synonyms :		Chemical Name :	(3S,4S,5R)-4-((2R,3R)-2,3-Dihydroxy-3-((2S,3R,5R,9R,10R,13R,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl)-5-hydroxy-3-methyltetrahydro-2H-pyran-2-one

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	9.0
Num. H-bond donors :	6.0
Molar Refractivity :	138.48
TPSA :	164.75 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) :	-9.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	-0.02
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.69 mg/ml ; 0.00129 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.549 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	9.46 mg/ml ; 0.0176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	6.62

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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