Sodium (2-methoxy-5-(((2,4,6-trimethoxystyryl)sulfonyl)methyl)phenyl)glycinate

Introduction

CAS No. :	1225497-78-8	MDL No. :	MFCD11655911
Formula :	C21H24NNaO8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLQLUZFVFXYXQE-USRGLUTNSA-M
M.W :	473.47	Pubchem ID :	23696523
Synonyms :	(E/Z)-ON-01910 sodium;ON-01910 (sodium salt);ON-01910;Rigosertib	Chemical Name :	Sodium (2-methoxy-5-(((2,4,6-trimethoxystyryl)sulfonyl)methyl)phenyl)glycinate

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	11
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	114.7
TPSA :	131.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.19
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	-1.22
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	-1.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.056 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (Ali) :	-4.95
Solubility :	0.00531 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.55
Solubility :	0.00134 mg/ml ; 0.00000282 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.68

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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