N-Hydroxy-7-(naphthalen-2-ylthio)heptanamide

Introduction

CAS No. :	926908-04-5	MDL No. :	MFCD10568146
Formula :	C17H21NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPNNXHVGOKRBEF-UHFFFAOYSA-N
M.W :	303.42	Pubchem ID :	16126782
Synonyms :	Histone Deacetylase Inhibitor VI	Chemical Name :	N-Hydroxy-7-(naphthalen-2-ylthio)heptanamide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.35
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.24
TPSA :	74.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	4.39
Log Po/w (MLOGP) :	3.73
Log Po/w (SILICOS-IT) :	3.88
Consensus Log Po/w :	3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0282 mg/ml ; 0.0000931 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.32
Solubility :	0.00145 mg/ml ; 0.00000477 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.03
Solubility :	0.000286 mg/ml ; 0.000000944 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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