Benzyl ((S)-4-methyl-1-oxo-1-(((S)-1-oxohexan-2-yl)amino)pentan-2-yl)carbamate

Introduction

CAS No. :	117591-20-5	MDL No. :	MFCD00155623
Formula :	C20H30N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PGGUOGKHUUUWAF-ROUUACIJSA-N
M.W :	362.46	Pubchem ID :	73364
Synonyms :		Chemical Name :	Benzyl ((S)-4-methyl-1-oxo-1-(((S)-1-oxohexan-2-yl)amino)pentan-2-yl)carbamate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	14
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	101.58
TPSA :	84.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	3.64
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0621 mg/ml ; 0.000171 mol/l
Class :	Soluble
Log S (Ali) :	-5.33
Solubility :	0.00169 mg/ml ; 0.00000466 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.37
Solubility :	0.00155 mg/ml ; 0.00000427 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.72

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:

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