6-(Trifluoromethyl)-1H-indole

Introduction

CAS No. :	13544-43-9	MDL No. :	MFCD00272316
Formula :	C9H6F3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BPYBYPREOVLFED-UHFFFAOYSA-N
M.W :	185.15	Pubchem ID :	2777523
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.3
TPSA :	15.79 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) :	-4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	3.84
Log Po/w (WLOGP) :	4.34
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	3.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0259 mg/ml ; 0.00014 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.0251 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0125 mg/ml ; 0.0000676 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.31

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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