2-Methylanthracene-9,10-Dione

Introduction

CAS No. :	84-54-8	MDL No. :	MFCD00001235
Formula :	C15H10O2	Boiling Point :	-
Linear Structure Formula :	C6O2CH4CHCHC6H4	InChI Key :	NJWGQARXZDRHCD-UHFFFAOYSA-N
M.W :	222.24	Pubchem ID :	6773
Synonyms :	Tectoquinone	Chemical Name :	2-Methylanthracene-9,10-Dione

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.72
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	3.94
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0133 mg/ml ; 0.0000599 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.36
Solubility :	0.00978 mg/ml ; 0.000044 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.64
Solubility :	0.000513 mg/ml ; 0.00000231 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.22

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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