3-(Cyclopropylmethoxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)furan-2(5H)-one

Introduction

CAS No. :	189954-96-9	MDL No. :	MFCD09837800
Formula :	C17H20O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FULAPETWGIGNMT-UHFFFAOYSA-N
M.W :	336.40	Pubchem ID :	208910
Synonyms :	ML 1785713	Chemical Name :	3-(Cyclopropylmethoxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)furan-2(5H)-one

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.26
TPSA :	78.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.242 mg/ml ; 0.000719 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.128 mg/ml ; 0.000379 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.89
Solubility :	0.00428 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.39

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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