1-Methyl-5-(trifluoromethyl)-1H-indole

Introduction

CAS No. :	1264670-41-8	MDL No. :	MFCD28671964
Formula :	C10H8F3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CMCZBIBSSAIRRA-UHFFFAOYSA-N
M.W :	199.17	Pubchem ID :	51351060
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.2
TPSA :	4.93 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) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0352 mg/ml ; 0.000177 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.0811 mg/ml ; 0.000407 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0366 mg/ml ; 0.000184 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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