Esonarimod

Introduction

CAS No. :	101973-77-7	MDL No. :	MFCD00872973
Formula :	C14H16O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YRSSFEUQNAXQMX-UHFFFAOYSA-N
M.W :	280.34	Pubchem ID :	127998
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.2
TPSA :	96.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.831 mg/ml ; 0.00297 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.084 mg/ml ; 0.0003 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.109 mg/ml ; 0.00039 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.13

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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