(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-(((2S,3R,4S,5S)-4,5-Dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-

Introduction

CAS No. :	27013-91-8	MDL No. :	MFCD00010665
Formula :	C41H66O12	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	750.96	Pubchem ID :	-
Synonyms :	alpha-Hederin;Kalopanaxsaponin A;NSC 106553;Koronaroside A	Chemical Name :	(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-(((2S,3R,4S,5S)-4,5-Dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	53
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	6
Num. H-bond acceptors :	12.0
Num. H-bond donors :	7.0
Molar Refractivity :	195.45
TPSA :	195.6 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) :	-8.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.17
Log Po/w (XLOGP3) :	3.64
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	2.99

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-6.39
Solubility :	0.000304 mg/ml ; 0.000000404 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.44
Solubility :	0.0000275 mg/ml ; 0.0000000366 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.89 mg/ml ; 0.00119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	8.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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