(E)-N-(2-(2-(Trifluoromethyl)-1H-indol-1-yl)ethyl)-3-(3,4,5-trimethoxyphenyl)acrylamide

Introduction

CAS No. :	1415716-58-3	MDL No. :	MFCD29472234
Formula :	C23H23F3N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WUYOECAJFJFUFC-CMDGGOBGSA-N
M.W :	448.43	Pubchem ID :	71499384
Synonyms :		Chemical Name :	(E)-N-(2-(2-(Trifluoromethyl)-1H-indol-1-yl)ethyl)-3-(3,4,5-trimethoxyphenyl)acrylamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.26
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	114.71
TPSA :	61.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.93
Log Po/w (XLOGP3) :	4.17
Log Po/w (WLOGP) :	5.56
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	4.77
Consensus Log Po/w :	4.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00522 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.17
Solubility :	0.003 mg/ml ; 0.00000669 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.02
Solubility :	0.0000427 mg/ml ; 0.0000000953 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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