6-Chloro-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2(3H)-one

Introduction

CAS No. :	1581754-84-8	MDL No. :	MFCD28677961
Formula :	C9H9ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WTLOWZMYUVXLOP-UHFFFAOYSA-N
M.W :	196.63	Pubchem ID :	90047413
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.04
TPSA :	41.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.475 mg/ml ; 0.00242 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.721 mg/ml ; 0.00367 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0248 mg/ml ; 0.000126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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