7-(Trifluoromethoxy)-1H-indole

Introduction

CAS No. :	396075-91-5	MDL No. :	MFCD11109870
Formula :	C9H6F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VWWNXBVHASKIKY-UHFFFAOYSA-N
M.W :	201.15	Pubchem ID :	22338244
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.98
TPSA :	25.02 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) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	4.33
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.0688 mg/ml ; 0.000342 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.075 mg/ml ; 0.000373 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.0245 mg/ml ; 0.000122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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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