866323-14-0 (E)-N-Hydroxy-3-(3-(N-phenylsulfamoyl)phenyl)acrylamide

Introduction

CAS No. :	866323-14-0	MDL No. :	MFCD08064035
Formula :	C15H14N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NCNRHFGMJRPRSK-MDZDMXLPSA-N
M.W :	318.34	Pubchem ID :	6918638
Synonyms :	PXD101;PX105684;brand name: Beleodaq.;NSC726630	Chemical Name :	(E)-N-Hydroxy-3-(3-(N-phenylsulfamoyl)phenyl)acrylamide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	82.18
TPSA :	103.88 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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.61
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.432 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.112 mg/ml ; 0.000351 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.39
Solubility :	0.0131 mg/ml ; 0.000041 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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