(6-((Diethylamino)methyl)naphthalen-2-yl)methyl (4-(hydroxycarbamoyl)phenyl)carbamate hydrochloride

Introduction

CAS No. :	732302-99-7	MDL No. :	MFCD28502062
Formula :	C24H30ClN3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FKGKZBBDJSKCIS-UHFFFAOYSA-N
M.W :	475.97	Pubchem ID :	9804991
Synonyms :	ITF2357;Givinostat;ITF-2357 hydrochloride monohydrate;Givinostat hydrochloride monohydrate	Chemical Name :	(6-((Diethylamino)methyl)naphthalen-2-yl)methyl (4-(hydroxycarbamoyl)phenyl)carbamate hydrochloride hydrate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.25
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	130.24
TPSA :	100.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.93
Log Po/w (WLOGP) :	4.79
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.9
Solubility :	0.006 mg/ml ; 0.0000126 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.73
Solubility :	0.000882 mg/ml ; 0.00000185 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.39
Solubility :	0.0000194 mg/ml ; 0.0000000408 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.3

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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