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

Introduction

CAS No. :	920979-05-1	MDL No. :	MFCD13196665
Formula :	C9H5F3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IOLZZXXQIDHNFB-UHFFFAOYSA-N
M.W :	230.14	Pubchem ID :	57355869
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.05
TPSA :	65.98 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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	2.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.442 mg/ml ; 0.00192 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.32 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.152 mg/ml ; 0.000662 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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:

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