(R)-2-(4-Isobutylphenyl)-N-(methylsulfonyl)propanamide

Introduction

CAS No. :	266359-83-5	MDL No. :	MFCD18633292
Formula :	C14H21NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KQDRVXQXKZXMHP-LLVKDONJSA-N
M.W :	283.39	Pubchem ID :	9838712
Synonyms :	Repertaxin;DF 1681Y	Chemical Name :	(R)-2-(4-Isobutylphenyl)-N-(methylsulfonyl)propanamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.18
TPSA :	71.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.162 mg/ml ; 0.000572 mol/l
Class :	Soluble
Log S (Ali) :	-4.03
Solubility :	0.0262 mg/ml ; 0.0000926 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.0121 mg/ml ; 0.0000427 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	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