23180-57-6 ((2S,2aR,2a1S,3aR,4R,5aR)-4-Hydroxy-2-methyl-2a-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hy

Introduction

CAS No. :	23180-57-6	MDL No. :	MFCD00869331
Formula :	C23H28O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YKRGDOXKVOZESV-WRJNSLSBSA-N
M.W :	480.46	Pubchem ID :	442534
Synonyms :	Peoniflorin;NSC 178886	Chemical Name :	((2S,2aR,2a1S,3aR,4R,5aR)-4-Hydroxy-2-methyl-2a-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-1,5-dioxa-2,4-methanocyclobuta[cd]pentalen-2a1-yl)methyl benzoate

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.7
Num. rotatable bonds :	7
Num. H-bond acceptors :	11.0
Num. H-bond donors :	5.0
Molar Refractivity :	109.26
TPSA :	164.37 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) :	-9.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	-1.02
Log Po/w (WLOGP) :	-1.36
Log Po/w (MLOGP) :	-0.68
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	-0.21

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	6.87 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (Ali) :	-1.94
Solubility :	5.46 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	34.2 mg/ml ; 0.0713 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.51

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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