tert-Butyl (4-(3-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)isoxazol-5-yl)phenyl)carbamate

Introduction

CAS No. :	1045792-66-2	MDL No. :	MFCD17010286
Formula :	C22H30N4O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WWGBHDIHIVGYLZ-UHFFFAOYSA-N
M.W :	446.50	Pubchem ID :	24951314
Synonyms :	BML-281;HDAC 6 inhibitor;Histone Deacetylase Inhibitor VIII	Chemical Name :	tert-Butyl (4-(3-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)isoxazol-5-yl)phenyl)carbamate

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.45
Num. rotatable bonds :	15
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	117.75
TPSA :	142.79 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.92
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.142 mg/ml ; 0.000318 mol/l
Class :	Soluble
Log S (Ali) :	-5.23
Solubility :	0.00265 mg/ml ; 0.00000593 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.44
Solubility :	0.000162 mg/ml ; 0.000000362 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.82

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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