1235865-77-6|2-((1H-Pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-(4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro

Introduction

CAS No. :	1235865-77-6	MDL No. :	MFCD28129979
Formula :	C33H35ClN4O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DMRMYQUGHOAQFW-UHFFFAOYSA-N
M.W :	571.11	Pubchem ID :	66713100
Synonyms :

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.33
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	171.73
TPSA :	81.69 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.41
Log Po/w (XLOGP3) :	4.06
Log Po/w (WLOGP) :	6.73
Log Po/w (MLOGP) :	4.41
Log Po/w (SILICOS-IT) :	6.25
Consensus Log Po/w :	5.17

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-5.86
Solubility :	0.000796 mg/ml ; 0.00000139 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.48
Solubility :	0.00189 mg/ml ; 0.00000331 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-10.0
Solubility :	0.0000000574 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.33

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	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