3-(4-Chlorobenzylidene)-1-(4-hydroxyphenyl)-5-phenyl-1,3-dihydro-2H-pyrrol-2-one

Introduction

CAS No. :	328998-53-4	MDL No. :	MFCD01534890
Formula :	C23H16ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IMHWQIPPIXOVRK-JXAWBTAJSA-N
M.W :	373.83	Pubchem ID :	1920398
Synonyms :		Chemical Name :	3-(4-Chlorobenzylidene)-1-(4-hydroxyphenyl)-5-phenyl-1,3-dihydro-2H-pyrrol-2-one

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	112.73
TPSA :	40.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.55
Log Po/w (XLOGP3) :	5.42
Log Po/w (WLOGP) :	5.03
Log Po/w (MLOGP) :	4.21
Log Po/w (SILICOS-IT) :	4.86
Consensus Log Po/w :	4.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.87
Solubility :	0.000507 mg/ml ; 0.00000136 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.03
Solubility :	0.000351 mg/ml ; 0.00000094 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.53
Solubility :	0.000011 mg/ml ; 0.0000000294 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.42

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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