(S)-N-((2S,4S,5S)-5-(2-(2,6-Dimethylphenoxy)acetamido)-4-hydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-

Introduction

CAS No. :	192725-17-0	MDL No. :	MFCD22628840
Formula :	C37H48N4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	628.80	Pubchem ID :	-
Synonyms :	ABT-378;A-157378.0;Koletra;Aluviran	Chemical Name :	(S)-N-((2S,4S,5S)-5-(2-(2,6-Dimethylphenoxy)acetamido)-4-hydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide

Physicochemical Properties

Num. heavy atoms :	46
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.43
Num. rotatable bonds :	17
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	187.92
TPSA :	120.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.99
Log Po/w (XLOGP3) :	5.92
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	6.02
Consensus Log Po/w :	4.48

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.64
Solubility :	0.000145 mg/ml ; 0.000000231 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.21
Solubility :	0.00000384 mg/ml ; 0.0000000061 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.05
Solubility :	0.0000000557 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.67

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