tert-Butyl 2-(1,3-dioxoisoindolin-2-yl)acetate

Introduction

CAS No. :	6297-93-4	MDL No. :	MFCD00023082
Formula :	C14H15NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LAFNOENFXFPJKD-UHFFFAOYSA-N
M.W :	261.27	Pubchem ID :	239996
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.08
TPSA :	63.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.394 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.172 mg/ml ; 0.000658 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.111 mg/ml ; 0.000427 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302	Packing Group:
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