(6S,9S,12S)-Methyl 12-benzyl-9-isobutyl-2,2-dimethyl-4,7,10-trioxo-6-phenethyl-3-oxa-5,8,11-triazatr

Introduction

CAS No. :	868539-96-2	MDL No. :	MFCD28167958
Formula :	C31H43N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFGARGKDQGQVNA-GSDHBNRESA-N
M.W :	553.69	Pubchem ID :	58887449
Synonyms :

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	19
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	154.22
TPSA :	122.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.38
Log Po/w (XLOGP3) :	5.6
Log Po/w (WLOGP) :	3.94
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	5.07
Consensus Log Po/w :	4.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.77
Solubility :	0.000943 mg/ml ; 0.0000017 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.94
Solubility :	0.00000633 mg/ml ; 0.0000000114 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.29
Solubility :	0.00000285 mg/ml ; 0.0000000052 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.01

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