1987286-78-1 Ethyl 4-chloro-7-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

Introduction

CAS No. :	1987286-78-1	MDL No. :	MFCD19703862
Formula :	C15H12ClN3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SNQITGWAZDEDCI-UHFFFAOYSA-N
M.W :	365.79	Pubchem ID :	73553313
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.69
TPSA :	99.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	3.36
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.0161 mg/ml ; 0.0000439 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.13
Solubility :	0.00272 mg/ml ; 0.00000745 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.2
Solubility :	0.0023 mg/ml ; 0.00000628 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.03

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