Cyclohexanone O-((6-((((cyclohexylideneamino)oxy)carbonyl)amino)hexyl)carbamoyl) oxime

Introduction

CAS No. :	83654-05-1	MDL No. :	MFCD00210844
Formula :	C20H34N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXSVYGIGWRDVQC-UHFFFAOYSA-N
M.W :	394.51	Pubchem ID :	5063
Synonyms :	U-57908	Chemical Name :	Cyclohexanone O-((6-((((cyclohexylideneamino)oxy)carbonyl)amino)hexyl)carbamoyl) oxime

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	13
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	110.35
TPSA :	101.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.82
Log Po/w (XLOGP3) :	3.46
Log Po/w (WLOGP) :	4.64
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	3.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0973 mg/ml ; 0.000247 mol/l
Class :	Soluble
Log S (Ali) :	-5.27
Solubility :	0.00212 mg/ml ; 0.00000536 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.12
Solubility :	0.00301 mg/ml ; 0.00000762 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.81

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine