15499-84-0 4,4'-(9H-Fluorene-9,9-diyl)dianiline

Introduction

CAS No. :	15499-84-0	MDL No. :	MFCD00039156
Formula :	C25H20N2	Boiling Point :	No data available
Linear Structure Formula :	C13H8(C6H4NH2)2	InChI Key :	KIFDSGGWDIVQGN-UHFFFAOYSA-N
M.W :	348.44	Pubchem ID :	631552
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.04
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	112.55
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	5.31
Log Po/w (WLOGP) :	5.23
Log Po/w (MLOGP) :	4.63
Log Po/w (SILICOS-IT) :	5.17
Consensus Log Po/w :	4.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.87
Solubility :	0.000469 mg/ml ; 0.00000134 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.15
Solubility :	0.000244 mg/ml ; 0.000000701 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.45
Solubility :	0.000000123 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H319-H332-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine