7-(Trifluoromethyl)-1H-indole-2-carboxylic acid

Introduction

CAS No. :	172216-98-7	MDL No. :	MFCD02664424
Formula :	C10H6F3NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PISPPXUYIZNQMU-UHFFFAOYSA-N
M.W :	229.16	Pubchem ID :	4692844
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.26
TPSA :	53.09 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.114 mg/ml ; 0.000498 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0629 mg/ml ; 0.000275 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0644 mg/ml ; 0.000281 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

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

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