5-(Trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

Introduction

CAS No. :	1036027-54-9	MDL No. :	MFCD06659680
Formula :	C8H5F3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KHAGHXUTEFDDOD-UHFFFAOYSA-N
M.W :	186.13	Pubchem ID :	30772117
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.1
TPSA :	28.68 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.278 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.681 mg/ml ; 0.00366 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0296 mg/ml ; 0.000159 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
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