1154319-87-5 METHYL 6-(TRIFLUOROMETHOXY)INDOLE-2-CARBOXYLATE

Introduction

CAS No. :	1154319-87-5	MDL No. :	MFCD12070772
Formula :	C11H8F3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	259.18	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.26
TPSA :	51.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0508 mg/ml ; 0.000196 mol/l
Class :	Soluble
Log S (Ali) :	-4.18
Solubility :	0.0172 mg/ml ; 0.0000664 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0265 mg/ml ; 0.000102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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