10,10-Dimethyl-9,10-dihydroanthracen-9-one

Introduction

CAS No. :	5447-86-9	MDL No. :	MFCD00204395
Formula :	C16H14O	Boiling Point :	-
Linear Structure Formula :	(C6H4)2C(CH3)2CO	InChI Key :	GWFCYDIAPRIMLA-UHFFFAOYSA-N
M.W :	222.28	Pubchem ID :	79529
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.82
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	4.53
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	4.42
Consensus Log Po/w :	3.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.00566 mg/ml ; 0.0000254 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.61
Solubility :	0.00545 mg/ml ; 0.0000245 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.12
Solubility :	0.000167 mg/ml ; 0.000000752 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.3

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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