Emodin-8-beta-D-Glucoside

Introduction

CAS No. :	23313-21-5	MDL No. :	MFCD01725365
Formula :	C21H20O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HSWIRQIYASIOBE-JNHRPPPUSA-N
M.W :	432.38	Pubchem ID :	99649
Synonyms :	Emodin 8-O-β-D-glucopyranoside;Anthraglycoside B;NSC 257449;Emodin 8-β-D-glucoside;Emodin glucoside B	Chemical Name :	Emodin-8-beta-D-Glucoside

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	10.0
Num. H-bond donors :	6.0
Molar Refractivity :	102.91
TPSA :	173.98 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) :	-8.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	-0.64
Log Po/w (MLOGP) :	-1.77
Log Po/w (SILICOS-IT) :	0.45
Consensus Log Po/w :	0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.284 mg/ml ; 0.000657 mol/l
Class :	Soluble
Log S (Ali) :	-4.15
Solubility :	0.0307 mg/ml ; 0.0000709 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	2.76 mg/ml ; 0.00638 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.06

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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