(Z)-4-Acetoxy-3-(4-(methylsulfonyl) phenyl)-2-phenylbut-2-enoic acid

Introduction

CAS No. :	179174-79-9	MDL No. :	MFCD20921860
Formula :	C19H18O6S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RPWJWEFMAVOUBY-ISLYRVAYSA-N
M.W :	374.41	Pubchem ID :	11617716
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.16
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.19
TPSA :	106.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0688 mg/ml ; 0.000184 mol/l
Class :	Soluble
Log S (Ali) :	-4.57
Solubility :	0.0101 mg/ml ; 0.0000268 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.12
Solubility :	0.00287 mg/ml ; 0.00000767 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

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

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