9H-Fluoren-9-one

Introduction

CAS No. :	486-25-9	MDL No. :	MFCD00001141
Formula :	C13H8O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YLQWCDOCJODRMT-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	10241
Synonyms :	9-Fluorenone	Chemical Name :	9H-Fluoren-9-one

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.31
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	3.58
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	2.96

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0256 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.0428 mg/ml ; 0.000237 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.07
Solubility :	0.00152 mg/ml ; 0.00000845 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.96

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

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