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

Introduction

CAS No. :	110025-28-0	MDL No. :	MFCD09840374
Formula :	C25H27NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	373.49	Pubchem ID :	-
Synonyms :	(E/Z)-N-desmethyl-4-hydroxy Tamoxifen;(E/Z)-Endoxifen	Chemical Name :	4-(1-(4-(2-(Methylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	116.84
TPSA :	41.49 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) :	-4.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.06
Log Po/w (XLOGP3) :	6.32
Log Po/w (WLOGP) :	5.36
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	5.55
Consensus Log Po/w :	5.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.08
Solubility :	0.000307 mg/ml ; 0.000000822 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.98
Solubility :	0.000039 mg/ml ; 0.000000105 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.67
Solubility :	0.000000799 mg/ml ; 0.0000000021 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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