Ethyl 4-formyl-1H-pyrrole-2-carboxylate

Introduction

CAS No. :	7126-57-0	MDL No. :	MFCD04122505
Formula :	C8H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WVSAWXIWWNJTAV-UHFFFAOYSA-N
M.W :	167.16	Pubchem ID :	321486
Synonyms :		Chemical Name :	Ethyl 4-formyl-1H-pyrrole-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.27
TPSA :	59.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	6.96 mg/ml ; 0.0416 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	4.7 mg/ml ; 0.0281 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.56 mg/ml ; 0.00933 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	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