tert-Butyl 3-formyl-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

Introduction

CAS No. :	144657-66-9	MDL No. :	MFCD11045434
Formula :	C13H14N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GFZQRKMUXOECFL-UHFFFAOYSA-N
M.W :	246.26	Pubchem ID :	11806939
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.32
TPSA :	61.19 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.456 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.302 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.283 mg/ml ; 0.00115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	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