4,4'-(9H-Fluorene-9,9-diyl)bis(2-fluoroaniline)

Introduction

CAS No. :	127926-65-2	MDL No. :	MFCD08276304
Formula :	C25H18F2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXNKCIBVUNMMAD-UHFFFAOYSA-N
M.W :	384.42	Pubchem ID :	44629774
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.04
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	112.47
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	5.51
Log Po/w (WLOGP) :	6.35
Log Po/w (MLOGP) :	5.37
Log Po/w (SILICOS-IT) :	5.98
Consensus Log Po/w :	5.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.18
Solubility :	0.000257 mg/ml ; 0.000000668 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.36
Solubility :	0.000167 mg/ml ; 0.000000435 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.98
Solubility :	0.0000000399 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.32

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

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