(3E,5E)-1-[(2,5-Dihydro-1-hydroxy-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]-3,5-bis[(4-fluorophenyl

Introduction

CAS No. :	1172133-28-6	MDL No. :	MFCD28143913
Formula :	C28H30F2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PWZQFTQMMAIRRM-JFMUQQRKSA-N
M.W :	464.55	Pubchem ID :	46871899
Synonyms :		Chemical Name :	(3E,5E)-1-[(2,5-Dihydro-1-hydroxy-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]-3,5-bis[(4-fluorophenyl)methylene]-4-piperidinone

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	138.48
TPSA :	43.78 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 :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.98
Log Po/w (XLOGP3) :	4.14
Log Po/w (WLOGP) :	5.37
Log Po/w (MLOGP) :	4.65
Log Po/w (SILICOS-IT) :	5.74
Consensus Log Po/w :	4.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.33
Solubility :	0.0022 mg/ml ; 0.00000473 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.77
Solubility :	0.00795 mg/ml ; 0.0000171 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.56
Solubility :	0.0000128 mg/ml ; 0.0000000276 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.06

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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