2-Hydroxy-1,6,7,8-tetramethoxy-3-methylanthracene-9,10-dione

Introduction

CAS No. :	70588-06-6	MDL No. :	MFCD22124993
Formula :	C19H18O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZMDXTRSTKHTSCE-UHFFFAOYSA-N
M.W :	358.34	Pubchem ID :	155381
Synonyms :		Chemical Name :	2-Hydroxy-1,6,7,8-tetramethoxy-3-methylanthracene-9,10-dione

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.71
TPSA :	91.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	2.44

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0475 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (Ali) :	-4.33
Solubility :	0.0167 mg/ml ; 0.0000465 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.52
Solubility :	0.00108 mg/ml ; 0.00000301 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.09

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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