(E)-4-((2-(4-((E)-1-(1H-Indazol-5-yl)-2-phenylbut-1-en-1-yl)phenoxy)ethyl)amino)-N,N-dimethylbut-2-e

Introduction

CAS No. :	2052128-15-9	MDL No. :	MFCD31807608
Formula :	C31H34N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BYAUIDXIQATDBT-GIHLFXONSA-N
M.W :	494.63	Pubchem ID :	124091011
Synonyms :		Chemical Name :	(E)-4-((2-(4-((E)-1-(1H-Indazol-5-yl)-2-phenylbut-1-en-1-yl)phenoxy)ethyl)amino)-N,N-dimethylbut-2-enamide

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.23
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	151.13
TPSA :	70.25 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) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.35
Log Po/w (XLOGP3) :	6.06
Log Po/w (WLOGP) :	5.54
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	6.2
Consensus Log Po/w :	5.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.35
Solubility :	0.00022 mg/ml ; 0.000000444 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.31
Solubility :	0.000024 mg/ml ; 0.0000000484 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.81
Solubility :	0.0000000766 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.79

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:

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