4-(Dimethylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)benzamide

Introduction

CAS No. :	251456-60-7	MDL No. :	MFCD03453554
Formula :	C16H25N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXWDSZWTBOCWBK-UHFFFAOYSA-N
M.W :	307.39	Pubchem ID :	3994
Synonyms :	MS 344;D 237;Histone Deacetylase Inhibitor III	Chemical Name :	4-(Dimethylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)benzamide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	11
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	86.22
TPSA :	81.67 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.59 mg/ml ; 0.00517 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.294 mg/ml ; 0.000955 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.0138 mg/ml ; 0.0000448 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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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