N1-Hydroxy-N8-phenyloctanediamide

Introduction

CAS No. :	149647-78-9	MDL No. :
Formula :	C14H20N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WAEXFXRVDQXREF-UHFFFAOYSA-N
M.W :	264.32	Pubchem ID :	5311
Synonyms :	SAHA;Suberoylanilide hydroxamic acid;MK-0683, MK 0683, MK0683, SAHA, M344, CCRIS 8456, HSDB 7930, Vorinostat, suberoylanilide hydroxamic acid, Zolinza;MK0683	Chemical Name :	N1-Hydroxy-N8-phenyloctanediamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	10
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	73.33
TPSA :	78.43 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.58 mg/ml ; 0.00597 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.197 mg/ml ; 0.000744 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0147 mg/ml ; 0.0000557 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

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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