(Z)-2-(5-Fluoro-2-methyl-1-(4-(methylsulfinyl)benzylidene)-1H-inden-3-yl)acetic acid

Introduction

CAS No. :	38194-50-2	MDL No. :	MFCD00599589
Formula :	C20H17FO3S	Boiling Point :	-
Linear Structure Formula :	HO2CCH2C9H3F(CH3)CHC6H4S(O)CH3	InChI Key :	-
M.W :	356.41	Pubchem ID :	-
Synonyms :	MK-231	Chemical Name :	(Z)-2-(5-Fluoro-2-methyl-1-(4-(methylsulfinyl)benzylidene)-1H-inden-3-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.15
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.35
TPSA :	73.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	5.54
Log Po/w (MLOGP) :	3.74
Log Po/w (SILICOS-IT) :	4.26
Consensus Log Po/w :	3.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.3
Solubility :	0.018 mg/ml ; 0.0000506 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.65
Solubility :	0.00807 mg/ml ; 0.0000226 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.55
Solubility :	0.0001 mg/ml ; 0.000000281 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.97

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P272-P280-P284-P301+P310+P330-P302+P352-P304+P340-P308+P313-P333+P313-P405-P501	UN#:	2811
Hazard Statements:	H301-H317-H334-H361	Packing Group:	Ⅲ
GHS Pictogram:

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