2-Ethylanthracene-9,10-dione

Introduction

CAS No. :	84-51-5	MDL No. :	MFCD00001237
Formula :	C16H12O2	Boiling Point :	No data available
Linear Structure Formula :	C6O2CH4CHCHC6H4CH2	InChI Key :	SJEBAWHUJDUKQK-UHFFFAOYSA-N
M.W :	236.27	Pubchem ID :	6772
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.52
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) :	-4.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	4.37
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	4.4
Consensus Log Po/w :	3.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.00773 mg/ml ; 0.0000327 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.8
Solubility :	0.00372 mg/ml ; 0.0000157 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.04
Solubility :	0.000214 mg/ml ; 0.000000908 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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