9,9-Diphenylfluorene

Introduction

CAS No. :	20302-14-1	MDL No. :	MFCD00093944
Formula :	C25H18	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BKQXUNGELBDWLS-UHFFFAOYSA-N
M.W :	318.41	Pubchem ID :	413569
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.04
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.75
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.48
Log Po/w (XLOGP3) :	6.67
Log Po/w (WLOGP) :	6.05
Log Po/w (MLOGP) :	7.0
Log Po/w (SILICOS-IT) :	6.65
Consensus Log Po/w :	5.97

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.59
Solubility :	0.000081 mg/ml ; 0.000000254 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.47
Solubility :	0.000107 mg/ml ; 0.000000337 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.19
Solubility :	0.0000000207 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.13

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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