(R)-N-((S)-3,3-Dimethyl-1-(methylamino)-1-oxobutan-2-yl)-2-((S)-1-(N-hydroxyformamido)ethyl)-5-pheny

Introduction

CAS No. :	260264-93-5	MDL No. :	MFCD19381832
Formula :	C21H33N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHVMTHKJUAOZJP-CGTJXYLNSA-N
M.W :	391.50	Pubchem ID :	9952396
Synonyms :	SRI028594;GI4023	Chemical Name :	(R)-N-((S)-3,3-Dimethyl-1-(methylamino)-1-oxobutan-2-yl)-2-((S)-1-(N-hydroxyformamido)ethyl)-5-phenylpentanamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	13
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	108.66
TPSA :	98.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	2.35
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.153 mg/ml ; 0.000391 mol/l
Class :	Soluble
Log S (Ali) :	-4.65
Solubility :	0.00867 mg/ml ; 0.0000221 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.0162 mg/ml ; 0.0000415 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.91

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