(Z)-2-(Dibutylamino)-1-(2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluoren-4-yl)ethanol

Introduction

CAS No. :	82186-77-4	MDL No. :	MFCD05662268
Formula :	C30H32Cl3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DYLGFOYVTXJFJP-MYYYXRDXSA-N
M.W :	528.94	Pubchem ID :	6437380
Synonyms :	Benflumetol;CPG-56695;HSDB 7210	Chemical Name :	(Z)-2-(Dibutylamino)-1-(2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluoren-4-yl)ethanol

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.33
Num. rotatable bonds :	10
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	152.61
TPSA :	23.47 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.68
Log Po/w (XLOGP3) :	8.72
Log Po/w (WLOGP) :	8.72
Log Po/w (MLOGP) :	6.6
Log Po/w (SILICOS-IT) :	9.56
Consensus Log Po/w :	7.86

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.33
Solubility :	0.00000245 mg/ml ; 0.0000000046 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.09
Solubility :	0.000000427 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.79
Solubility :	0.0000000009 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.52

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:

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