4-(3-Fluorophenyl)-2,2-dimethyl-5-(4-(methylthio)phenyl)furan-3(2H)-one

Introduction

CAS No. :	301693-50-5	MDL No. :	MFCD22570932
Formula :	C19H17FO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OTXGJFNQTZTDPD-UHFFFAOYSA-N
M.W :	328.40	Pubchem ID :	18385584
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.21
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.93
TPSA :	51.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.53
Log Po/w (XLOGP3) :	4.53
Log Po/w (WLOGP) :	5.21
Log Po/w (MLOGP) :	3.73
Log Po/w (SILICOS-IT) :	5.55
Consensus Log Po/w :	4.51

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.92
Solubility :	0.00397 mg/ml ; 0.0000121 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.34
Solubility :	0.00152 mg/ml ; 0.00000462 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.14
Solubility :	0.000024 mg/ml ; 0.0000000729 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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