2,3,6,7-Tetramethoxy-9,10-dimethylanthracene

Introduction

CAS No. :	13985-15-4	MDL No. :	MFCD00183668
Formula :	C20H22O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRIORIWMGKOZPB-UHFFFAOYSA-N
M.W :	326.39	Pubchem ID :	14292608
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.35
TPSA :	36.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.58
Log Po/w (XLOGP3) :	5.04
Log Po/w (WLOGP) :	4.64
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	5.16
Consensus Log Po/w :	4.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.21
Solubility :	0.00203 mg/ml ; 0.00000622 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.56
Solubility :	0.000906 mg/ml ; 0.00000278 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.01
Solubility :	0.0000319 mg/ml ; 0.0000000977 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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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