Ethyl 4-(2-nitrophenyl)-3-oxobutanoate

Introduction

CAS No. :	66073-33-4	MDL No. :	MFCD01926658
Formula :	C12H13NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NEVSSHAHYYYAKX-UHFFFAOYSA-N
M.W :	251.24	Pubchem ID :	10857922
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.75
TPSA :	89.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.29 mg/ml ; 0.00512 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.141 mg/ml ; 0.000562 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.239 mg/ml ; 0.000951 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-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