(Z)-4-(1-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol

Introduction

CAS No. :	68047-06-3	MDL No. :	MFCD00278780
Formula :	C26H29NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	387.51	Pubchem ID :	-
Synonyms :	trans-4-Hydroxytamoxifen;(Z)-Afimoxifene;ICI 79280;4-Monohydroxytamoxifen;(Z)-4-OHT;(Z)-4-Hydroxytamoxifen	Chemical Name :	(Z)-4-(1-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	121.74
TPSA :	32.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.29
Log Po/w (XLOGP3) :	6.79
Log Po/w (WLOGP) :	5.7
Log Po/w (MLOGP) :	4.49
Log Po/w (SILICOS-IT) :	5.51
Consensus Log Po/w :	5.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.45
Solubility :	0.000137 mg/ml ; 0.000000354 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.28
Solubility :	0.0000202 mg/ml ; 0.000000052 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.33
Solubility :	0.00000181 mg/ml ; 0.0000000047 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.05

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